id	sid	tid	token	lemma	pos
admet-837	1	1	gaff	gaff	NOUN
admet-837	1	2	/	/	SYM
admet-837	1	3	ipolq	ipolq	NOUN
admet-837	1	4	-	-	PUNCT
admet-837	1	5	mod+lj	mod+lj	NOUN
admet-837	1	6	-	-	NOUN
admet-837	1	7	fit	fit	ADJ
admet-837	1	8	:	:	PUNCT
admet-837	1	9	optimized	optimize	VERB
admet-837	1	10	force	force	NOUN
admet-837	1	11	field	field	NOUN
admet-837	1	12	parameters	parameter	NOUN
admet-837	1	13	for	for	ADP
admet-837	1	14	solvation	solvation	NOUN
admet-837	1	15	free	free	ADJ
admet-837	1	16	energy	energy	NOUN
admet-837	1	17	predictions	prediction	NOUN
admet-837	1	18	doi	doi	NOUN
admet-837	1	19	:	:	PUNCT
admet-837	1	20	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	1	21	274	274	NUM
admet-837	1	22	admet	admet	X
admet-837	1	23	&	&	CCONJ
admet-837	1	24	dmpk	dmpk	PROPN
admet-837	1	25	8(3	8(3	NUM
admet-837	1	26	)	)	PUNCT
admet-837	1	27	(	(	PUNCT
admet-837	1	28	2020	2020	NUM
admet-837	1	29	)	)	PUNCT
admet-837	1	30	274	274	NUM
admet-837	1	31	-	-	SYM
admet-837	1	32	296	296	NUM
admet-837	1	33	;	;	PUNCT
admet-837	1	34	doi	doi	NOUN
admet-837	1	35	:	:	PUNCT
admet-837	1	36	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	X
admet-837	1	37	open	open	ADJ
admet-837	1	38	access	access	NOUN
admet-837	1	39	:	:	PUNCT
admet-837	1	40	issn	issn	PROPN
admet-837	1	41	:	:	PUNCT
admet-837	1	42	1848	1848	NUM
admet-837	1	43	-	-	SYM
admet-837	1	44	7718	7718	NUM
admet-837	1	45	http://www.pub.iapchem.org/ojs/index.php/admet/index	http://www.pub.iapchem.org/ojs/index.php/admet/index	NOUN
admet-837	1	46	original	original	ADJ
admet-837	1	47	scientific	scientific	ADJ
admet-837	1	48	paper	paper	NOUN
admet-837	1	49	gaff	gaff	NOUN
admet-837	1	50	/	/	SYM
admet-837	1	51	ipolq	ipolq	NOUN
admet-837	1	52	-	-	PUNCT
admet-837	1	53	mod+lj	mod+lj	NOUN
admet-837	1	54	-	-	NOUN
admet-837	1	55	fit	fit	ADJ
admet-837	1	56	:	:	PUNCT
admet-837	1	57	optimized	optimize	VERB
admet-837	1	58	force	force	NOUN
admet-837	1	59	field	field	NOUN
admet-837	1	60	parameters	parameter	NOUN
admet-837	1	61	for	for	ADP
admet-837	1	62	solvation	solvation	NOUN
admet-837	1	63	free	free	ADJ
admet-837	1	64	energy	energy	NOUN
admet-837	1	65	predictions	prediction	NOUN
admet-837	1	66	andreas	andreas	PROPN
admet-837	1	67	mecklenfeld1,2	mecklenfeld1,2	PROPN
admet-837	1	68	and	and	CCONJ
admet-837	1	69	gabriele	gabriele	PROPN
admet-837	1	70	raabe1,2	raabe1,2	PROPN
admet-837	1	71	*	*	PROPN
admet-837	1	72	1	1	NUM
admet-837	1	73	institut	institut	PROPN
admet-837	1	74	für	für	PROPN
admet-837	1	75	thermodynamik	thermodynamik	VERB
admet-837	1	76	,	,	PUNCT
admet-837	1	77	technische	technische	PROPN
admet-837	1	78	universität	universität	PROPN
admet-837	1	79	braunschweig	braunschweig	NOUN
admet-837	1	80	,	,	PUNCT
admet-837	1	81	hans	hans	PROPN
admet-837	1	82	-	-	PUNCT
admet-837	1	83	sommer	sommer	NOUN
admet-837	1	84	strasse	strasse	NOUN
admet-837	1	85	5	5	NUM
admet-837	1	86	,	,	PUNCT
admet-837	1	87	38106	38106	NUM
admet-837	1	88	braunschweig	braunschweig	NOUN
admet-837	1	89	,	,	PUNCT
admet-837	1	90	germany	germany	PROPN
admet-837	1	91	2	2	NUM
admet-837	1	92	center	center	NOUN
admet-837	1	93	of	of	ADP
admet-837	1	94	pharmaceutical	pharmaceutical	ADJ
admet-837	1	95	engineering	engineering	NOUN
admet-837	1	96	,	,	PUNCT
admet-837	1	97	technische	technische	PROPN
admet-837	1	98	universität	universität	PROPN
admet-837	1	99	braunschweig	braunschweig	NOUN
admet-837	1	100	,	,	PUNCT
admet-837	1	101	franz‑liszt‑strasse	franz‑liszt‑strasse	NOUN
admet-837	1	102	35a	35a	NOUN
admet-837	1	103	,	,	PUNCT
admet-837	1	104	38106	38106	NUM
admet-837	1	105	braunschweig	braunschweig	NOUN
admet-837	1	106	,	,	PUNCT
admet-837	1	107	germany	germany	PROPN
admet-837	1	108	*	*	PUNCT
admet-837	1	109	corresponding	correspond	VERB
admet-837	1	110	author	author	NOUN
admet-837	1	111	:	:	PUNCT
admet-837	1	112	e	e	NOUN
admet-837	1	113	-	-	NOUN
admet-837	1	114	mail	mail	NOUN
admet-837	1	115	:	:	PUNCT
admet-837	1	116	g.raabe@tu-bs.de	g.raabe@tu-bs.de	NUM
admet-837	1	117	;	;	PUNCT
admet-837	1	118	tel	tel	PROPN
admet-837	1	119	.	.	PUNCT
admet-837	1	120	:	:	PUNCT
admet-837	2	1	+49	+49	NOUN
admet-837	2	2	(	(	PUNCT
admet-837	2	3	531	531	NUM
admet-837	2	4	)	)	PUNCT
admet-837	2	5	391	391	NUM
admet-837	2	6	2628	2628	NUM
admet-837	2	7	;	;	PUNCT
admet-837	2	8	fax	fax	NOUN
admet-837	2	9	:	:	PUNCT
admet-837	2	10	+49	+49	NOUN
admet-837	2	11	(	(	PUNCT
admet-837	2	12	531	531	NUM
admet-837	2	13	)	)	PUNCT
admet-837	2	14	391	391	NUM
admet-837	2	15	7814	7814	NUM
admet-837	2	16	received	receive	VERB
admet-837	2	17	:	:	PUNCT
admet-837	2	18	april	april	PROPN
admet-837	2	19	29	29	NUM
admet-837	2	20	,	,	PUNCT
admet-837	2	21	2020	2020	NUM
admet-837	2	22	;	;	PUNCT
admet-837	2	23	revised	revise	VERB
admet-837	2	24	:	:	PUNCT
admet-837	2	25	june	june	PROPN
admet-837	2	26	18	18	NUM
admet-837	2	27	,	,	PUNCT
admet-837	2	28	2020	2020	NUM
admet-837	2	29	;	;	PUNCT
admet-837	2	30	published	publish	VERB
admet-837	2	31	:	:	PUNCT
admet-837	2	32	june	june	PROPN
admet-837	2	33	28	28	NUM
admet-837	2	34	,	,	PUNCT
admet-837	2	35	2020	2020	NUM
admet-837	2	36	abstract	abstract	ADJ
admet-837	2	37	rational	rational	ADJ
admet-837	2	38	drug	drug	NOUN
admet-837	2	39	design	design	NOUN
admet-837	2	40	featuring	feature	VERB
admet-837	2	41	explicit	explicit	ADJ
admet-837	2	42	solubility	solubility	NOUN
admet-837	2	43	considerations	consideration	NOUN
admet-837	2	44	can	can	AUX
admet-837	2	45	greatly	greatly	ADV
admet-837	2	46	benefit	benefit	VERB
admet-837	2	47	from	from	ADP
admet-837	2	48	molecular	molecular	ADJ
admet-837	2	49	dynamics	dynamic	NOUN
admet-837	2	50	simulations	simulation	NOUN
admet-837	2	51	,	,	PUNCT
admet-837	2	52	as	as	SCONJ
admet-837	2	53	they	they	PRON
admet-837	2	54	allow	allow	VERB
admet-837	2	55	for	for	ADP
admet-837	2	56	the	the	DET
admet-837	2	57	prediction	prediction	NOUN
admet-837	2	58	of	of	ADP
admet-837	2	59	the	the	DET
admet-837	2	60	gibbs	gibbs	PROPN
admet-837	2	61	free	free	ADJ
admet-837	2	62	energy	energy	NOUN
admet-837	2	63	of	of	ADP
admet-837	2	64	solvation	solvation	NOUN
admet-837	2	65	and	and	CCONJ
admet-837	2	66	thus	thus	ADV
admet-837	2	67	relative	relative	ADJ
admet-837	2	68	solubilities	solubility	NOUN
admet-837	2	69	.	.	PUNCT
admet-837	3	1	in	in	ADP
admet-837	3	2	our	our	PRON
admet-837	3	3	previous	previous	ADJ
admet-837	3	4	work	work	NOUN
admet-837	3	5	(	(	PUNCT
admet-837	3	6	a.	a.	NOUN
admet-837	3	7	mecklenfeld	mecklenfeld	PROPN
admet-837	3	8	,	,	PUNCT
admet-837	3	9	g.	g.	PROPN
admet-837	3	10	raabe	raabe	PROPN
admet-837	3	11	.	.	PUNCT
admet-837	4	1	j.	j.	PROPN
admet-837	4	2	chem	chem	PROPN
admet-837	4	3	.	.	PUNCT
admet-837	5	1	theory	theory	NOUN
admet-837	5	2	comput	comput	NOUN
admet-837	5	3	.	.	PUNCT
admet-837	6	1	13	13	NUM
admet-837	6	2	no	no	NOUN
admet-837	6	3	.	.	PROPN
admet-837	6	4	12	12	NUM
admet-837	6	5	(	(	PUNCT
admet-837	6	6	2017	2017	NUM
admet-837	6	7	)	)	PUNCT
admet-837	6	8	6266–6274	6266–6274	NUM
admet-837	6	9	)	)	PUNCT
admet-837	6	10	,	,	PUNCT
admet-837	6	11	we	we	PRON
admet-837	6	12	have	have	AUX
admet-837	6	13	compared	compare	VERB
admet-837	6	14	solvation	solvation	NOUN
admet-837	6	15	free	free	ADJ
admet-837	6	16	energy	energy	NOUN
admet-837	6	17	results	result	NOUN
admet-837	6	18	obtained	obtain	VERB
admet-837	6	19	with	with	ADP
admet-837	6	20	the	the	DET
admet-837	6	21	general	general	ADJ
admet-837	6	22	amber	amber	PROPN
admet-837	6	23	force	force	PROPN
admet-837	6	24	field	field	PROPN
admet-837	6	25	(	(	PUNCT
admet-837	6	26	gaff	gaff	NOUN
admet-837	6	27	)	)	PUNCT
admet-837	6	28	and	and	CCONJ
admet-837	6	29	its	its	PRON
admet-837	6	30	default	default	NOUN
admet-837	6	31	restrained	restrain	VERB
admet-837	6	32	electrostatic	electrostatic	ADJ
admet-837	6	33	potential	potential	NOUN
admet-837	6	34	(	(	PUNCT
admet-837	6	35	resp	resp	NOUN
admet-837	6	36	)	)	PUNCT
admet-837	6	37	partial	partial	ADJ
admet-837	6	38	charges	charge	NOUN
admet-837	6	39	to	to	ADP
admet-837	6	40	those	those	PRON
admet-837	6	41	obtained	obtain	VERB
admet-837	6	42	by	by	ADP
admet-837	6	43	modified	modify	VERB
admet-837	6	44	implicitly	implicitly	ADV
admet-837	6	45	polarized	polarize	VERB
admet-837	6	46	charges	charge	NOUN
admet-837	6	47	(	(	PUNCT
admet-837	6	48	ipolq	ipolq	NOUN
admet-837	6	49	-	-	PUNCT
admet-837	6	50	mod	mod	NOUN
admet-837	6	51	)	)	PUNCT
admet-837	6	52	for	for	ADP
admet-837	6	53	an	an	DET
admet-837	6	54	implicit	implicit	ADJ
admet-837	6	55	representation	representation	NOUN
admet-837	6	56	of	of	ADP
admet-837	6	57	impactful	impactful	ADJ
admet-837	6	58	polarization	polarization	NOUN
admet-837	6	59	effects	effect	NOUN
admet-837	6	60	.	.	PUNCT
admet-837	7	1	in	in	ADP
admet-837	7	2	this	this	DET
admet-837	7	3	work	work	NOUN
admet-837	7	4	,	,	PUNCT
admet-837	7	5	we	we	PRON
admet-837	7	6	have	have	AUX
admet-837	7	7	adapted	adapt	VERB
admet-837	7	8	lennard	lennard	PROPN
admet-837	7	9	-	-	PUNCT
admet-837	7	10	jones	jones	PROPN
admet-837	7	11	parameters	parameter	NOUN
admet-837	7	12	for	for	ADP
admet-837	7	13	gaff	gaff	NOUN
admet-837	7	14	atom	atom	NOUN
admet-837	7	15	types	type	NOUN
admet-837	7	16	in	in	ADP
admet-837	7	17	combination	combination	NOUN
admet-837	7	18	with	with	ADP
admet-837	7	19	ipolq	ipolq	NOUN
admet-837	7	20	-	-	PUNCT
admet-837	7	21	mod	mod	NOUN
admet-837	7	22	to	to	PART
admet-837	7	23	further	far	ADV
admet-837	7	24	improve	improve	VERB
admet-837	7	25	the	the	DET
admet-837	7	26	accuracies	accuracy	NOUN
admet-837	7	27	of	of	ADP
admet-837	7	28	solvation	solvation	NOUN
admet-837	7	29	free	free	ADJ
admet-837	7	30	energy	energy	NOUN
admet-837	7	31	and	and	CCONJ
admet-837	7	32	liquid	liquid	ADJ
admet-837	7	33	density	density	NOUN
admet-837	7	34	predictions	prediction	NOUN
admet-837	7	35	.	.	PUNCT
admet-837	8	1	we	we	PRON
admet-837	8	2	thereby	thereby	ADV
admet-837	8	3	focus	focus	VERB
admet-837	8	4	on	on	ADP
admet-837	8	5	prominent	prominent	ADJ
admet-837	8	6	atom	atom	NOUN
admet-837	8	7	types	type	NOUN
admet-837	8	8	in	in	ADP
admet-837	8	9	common	common	ADJ
admet-837	8	10	drugs	drug	NOUN
admet-837	8	11	.	.	PUNCT
admet-837	9	1	for	for	ADP
admet-837	9	2	the	the	DET
admet-837	9	3	refitting	refitting	NOUN
admet-837	9	4	,	,	PUNCT
admet-837	9	5	357	357	NUM
admet-837	9	6	respectively	respectively	ADV
admet-837	9	7	384	384	NUM
admet-837	9	8	systems	system	NOUN
admet-837	9	9	were	be	AUX
admet-837	9	10	considered	consider	VERB
admet-837	9	11	for	for	ADP
admet-837	9	12	free	free	ADJ
admet-837	9	13	energies	energy	NOUN
admet-837	9	14	and	and	CCONJ
admet-837	9	15	densities	density	NOUN
admet-837	9	16	and	and	CCONJ
admet-837	9	17	validation	validation	NOUN
admet-837	9	18	was	be	AUX
admet-837	9	19	performed	perform	VERB
admet-837	9	20	for	for	ADP
admet-837	9	21	142	142	NUM
admet-837	9	22	free	free	ADJ
admet-837	9	23	energies	energy	NOUN
admet-837	9	24	and	and	CCONJ
admet-837	9	25	100	100	NUM
admet-837	9	26	densities	density	NOUN
admet-837	9	27	of	of	ADP
admet-837	9	28	binary	binary	ADJ
admet-837	9	29	mixtures	mixture	NOUN
admet-837	9	30	.	.	PUNCT
admet-837	10	1	by	by	ADP
admet-837	10	2	the	the	DET
admet-837	10	3	in	in	ADP
admet-837	10	4	-	-	PUNCT
admet-837	10	5	depth	depth	NOUN
admet-837	10	6	comparison	comparison	NOUN
admet-837	10	7	of	of	ADP
admet-837	10	8	simulation	simulation	NOUN
admet-837	10	9	results	result	NOUN
admet-837	10	10	for	for	ADP
admet-837	10	11	default	default	NOUN
admet-837	10	12	gaff	gaff	NOUN
admet-837	10	13	,	,	PUNCT
admet-837	10	14	gaff	gaff	NOUN
admet-837	10	15	with	with	ADP
admet-837	10	16	ipolq	ipolq	NOUN
admet-837	10	17	-	-	PUNCT
admet-837	10	18	mod	mod	NOUN
admet-837	10	19	and	and	CCONJ
admet-837	10	20	our	our	PRON
admet-837	10	21	new	new	ADJ
admet-837	10	22	set	set	NOUN
admet-837	10	23	of	of	ADP
admet-837	10	24	parameters	parameter	NOUN
admet-837	10	25	,	,	PUNCT
admet-837	10	26	which	which	PRON
admet-837	10	27	we	we	PRON
admet-837	10	28	label	label	VERB
admet-837	10	29	gaff	gaff	NOUN
admet-837	10	30	/	/	SYM
admet-837	10	31	ipolqmod+lj	ipolqmod+lj	NOUN
admet-837	10	32	-	-	NOUN
admet-837	10	33	fit	fit	ADJ
admet-837	10	34	,	,	PUNCT
admet-837	10	35	we	we	PRON
admet-837	10	36	can	can	AUX
admet-837	10	37	clearly	clearly	ADV
admet-837	10	38	highlight	highlight	VERB
admet-837	10	39	the	the	DET
admet-837	10	40	improvements	improvement	NOUN
admet-837	10	41	of	of	ADP
admet-837	10	42	our	our	PRON
admet-837	10	43	new	new	ADJ
admet-837	10	44	model	model	NOUN
admet-837	10	45	for	for	ADP
admet-837	10	46	the	the	DET
admet-837	10	47	description	description	NOUN
admet-837	10	48	of	of	ADP
admet-837	10	49	both	both	PRON
admet-837	10	50	relative	relative	ADJ
admet-837	10	51	solubilities	solubility	NOUN
admet-837	10	52	and	and	CCONJ
admet-837	10	53	fluid	fluid	ADJ
admet-837	10	54	phase	phase	NOUN
admet-837	10	55	behaviour	behaviour	NOUN
admet-837	10	56	.	.	PUNCT
admet-837	11	1	©	©	PROPN
admet-837	11	2	2020	2020	NUM
admet-837	11	3	by	by	ADP
admet-837	11	4	the	the	DET
admet-837	11	5	authors	author	NOUN
admet-837	11	6	.	.	PUNCT
admet-837	12	1	this	this	DET
admet-837	12	2	article	article	NOUN
admet-837	12	3	is	be	AUX
admet-837	12	4	an	an	DET
admet-837	12	5	open	open	ADJ
admet-837	12	6	-	-	PUNCT
admet-837	12	7	access	access	NOUN
admet-837	12	8	article	article	NOUN
admet-837	12	9	distributed	distribute	VERB
admet-837	12	10	under	under	ADP
admet-837	12	11	the	the	DET
admet-837	12	12	terms	term	NOUN
admet-837	12	13	and	and	CCONJ
admet-837	12	14	conditions	condition	NOUN
admet-837	12	15	of	of	ADP
admet-837	12	16	the	the	DET
admet-837	12	17	creative	creative	ADJ
admet-837	12	18	commons	common	NOUN
admet-837	12	19	attribution	attribution	NOUN
admet-837	12	20	license	license	NOUN
admet-837	12	21	(	(	PUNCT
admet-837	12	22	http://creativecommons.org/licenses/by/4.0/	http://creativecommons.org/licenses/by/4.0/	PROPN
admet-837	12	23	)	)	PUNCT
admet-837	12	24	.	.	PUNCT
admet-837	13	1	keywords	keyword	VERB
admet-837	13	2	molecular	molecular	ADJ
admet-837	13	3	dynamics	dynamic	NOUN
admet-837	13	4	simulations	simulation	NOUN
admet-837	13	5	;	;	PUNCT
admet-837	13	6	force	force	NOUN
admet-837	13	7	field	field	NOUN
admet-837	13	8	optimization	optimization	NOUN
admet-837	13	9	;	;	PUNCT
admet-837	13	10	solvation	solvation	NOUN
admet-837	13	11	free	free	ADJ
admet-837	13	12	energies	energy	NOUN
admet-837	13	13	;	;	PUNCT
admet-837	13	14	relative	relative	ADJ
admet-837	13	15	solubilities	solubility	NOUN
admet-837	13	16	introduction	introduction	NOUN
admet-837	13	17	solubility	solubility	NOUN
admet-837	13	18	is	be	AUX
admet-837	13	19	a	a	DET
admet-837	13	20	crucial	crucial	ADJ
admet-837	13	21	thermophysical	thermophysical	ADJ
admet-837	13	22	property	property	NOUN
admet-837	13	23	in	in	ADP
admet-837	13	24	the	the	DET
admet-837	13	25	pharmaceutical	pharmaceutical	ADJ
admet-837	13	26	industry	industry	NOUN
admet-837	14	1	[	[	X
admet-837	14	2	1	1	X
admet-837	14	3	]	]	PUNCT
admet-837	14	4	and	and	CCONJ
admet-837	14	5	its	its	PRON
admet-837	14	6	assessment	assessment	NOUN
admet-837	14	7	is	be	AUX
admet-837	14	8	therefore	therefore	ADV
admet-837	14	9	of	of	ADP
admet-837	14	10	utmost	utmost	ADJ
admet-837	14	11	importance	importance	NOUN
admet-837	14	12	.	.	PUNCT
admet-837	15	1	molecular	molecular	ADJ
admet-837	15	2	simulations	simulation	NOUN
admet-837	15	3	can	can	AUX
admet-837	15	4	be	be	AUX
admet-837	15	5	interpreted	interpret	VERB
admet-837	15	6	as	as	ADP
admet-837	15	7	experiments	experiment	NOUN
admet-837	15	8	on	on	ADP
admet-837	15	9	the	the	DET
admet-837	15	10	computer	computer	NOUN
admet-837	15	11	and	and	CCONJ
admet-837	15	12	are	be	AUX
admet-837	15	13	capable	capable	ADJ
admet-837	15	14	to	to	PART
admet-837	15	15	complement	complement	VERB
admet-837	15	16	the	the	DET
admet-837	15	17	computer	computer	NOUN
admet-837	15	18	-	-	PUNCT
admet-837	15	19	aided	aid	VERB
admet-837	15	20	drug	drug	NOUN
admet-837	15	21	design	design	NOUN
admet-837	15	22	.	.	PUNCT
admet-837	16	1	they	they	PRON
admet-837	16	2	allow	allow	VERB
admet-837	16	3	for	for	ADP
admet-837	16	4	the	the	DET
admet-837	16	5	accurate	accurate	ADJ
admet-837	16	6	prediction	prediction	NOUN
admet-837	16	7	of	of	ADP
admet-837	16	8	thermophysical	thermophysical	ADJ
admet-837	16	9	properties	property	NOUN
admet-837	16	10	to	to	PART
admet-837	16	11	determine	determine	VERB
admet-837	16	12	suitable	suitable	ADJ
admet-837	16	13	solvents	solvent	NOUN
admet-837	16	14	for	for	ADP
admet-837	16	15	an	an	DET
admet-837	16	16	active	active	ADJ
admet-837	16	17	pharmaceutical	pharmaceutical	ADJ
admet-837	16	18	ingredient	ingredient	NOUN
admet-837	16	19	in	in	ADP
admet-837	16	20	an	an	DET
admet-837	16	21	early	early	ADJ
admet-837	16	22	stage	stage	NOUN
admet-837	16	23	of	of	ADP
admet-837	16	24	the	the	DET
admet-837	16	25	drug	drug	NOUN
admet-837	16	26	development	development	NOUN
admet-837	16	27	process	process	NOUN
admet-837	16	28	.	.	PUNCT
admet-837	17	1	according	accord	VERB
admet-837	17	2	to	to	ADP
admet-837	17	3	liu	liu	PROPN
admet-837	17	4	et	et	PROPN
admet-837	17	5	al	al	PROPN
admet-837	17	6	.	.	PUNCT
admet-837	18	1	[	[	X
admet-837	18	2	2	2	NUM
admet-837	18	3	]	]	PUNCT
admet-837	18	4	,	,	PUNCT
admet-837	18	5	the	the	DET
admet-837	18	6	relative	relative	ADJ
admet-837	18	7	solubilities	solubility	NOUN
admet-837	18	8	can	can	AUX
admet-837	18	9	be	be	AUX
admet-837	18	10	determined	determine	VERB
admet-837	18	11	by	by	ADP
admet-837	18	12	eq	eq	PROPN
admet-837	18	13	.	.	PUNCT
admet-837	19	1	(	(	PUNCT
admet-837	19	2	1	1	NUM
admet-837	19	3	):	):	PUNCT
admet-837	19	4	ln	ln	PROPN
admet-837	19	5	cs	cs	PROPN
admet-837	19	6	a	a	DET
admet-837	19	7	cs	cs	PROPN
admet-837	19	8	b	b	PROPN
admet-837	19	9	=	=	PUNCT
admet-837	19	10	-β(∆gsolv	-β(∆gsolv	X
admet-837	19	11	a	a	DET
admet-837	19	12	∆gsolv	∆gsolv	NUM
admet-837	19	13	b	b	NOUN
admet-837	19	14	)	)	PUNCT
admet-837	19	15	(	(	PUNCT
admet-837	19	16	1	1	X
admet-837	19	17	)	)	PUNCT
admet-837	19	18	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	X
admet-837	19	19	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	20	1	http://www.pub.iapchem.org/ojs/index.php/admet/index	http://www.pub.iapchem.org/ojs/index.php/admet/index	PROPN
admet-837	20	2	mailto:g.raabe@tu-bs.de	mailto:g.raabe@tu-bs.de	PROPN
admet-837	20	3	http://creativecommons.org/licenses/by/4.0/	http://creativecommons.org/licenses/by/4.0/	PROPN
admet-837	20	4	admet	admet	PROPN
admet-837	20	5	&	&	CCONJ
admet-837	20	6	dmpk	dmpk	PROPN
admet-837	20	7	8(3	8(3	NUM
admet-837	20	8	)	)	PUNCT
admet-837	20	9	(	(	PUNCT
admet-837	20	10	2020	2020	NUM
admet-837	20	11	)	)	PUNCT
admet-837	20	12	274	274	NUM
admet-837	20	13	-	-	SYM
admet-837	20	14	296	296	NUM
admet-837	20	15	gaff	gaff	NOUN
admet-837	20	16	/	/	SYM
admet-837	20	17	ipolq	ipolq	NOUN
admet-837	20	18	-	-	PUNCT
admet-837	20	19	mod+lj	mod+lj	NOUN
admet-837	20	20	-	-	NOUN
admet-837	20	21	fit	fit	ADJ
admet-837	20	22	for	for	ADP
admet-837	20	23	solvation	solvation	NOUN
admet-837	20	24	free	free	ADJ
admet-837	20	25	energy	energy	NOUN
admet-837	20	26	predictions	prediction	NOUN
admet-837	20	27	doi	doi	NOUN
admet-837	20	28	:	:	PUNCT
admet-837	20	29	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	20	30	275	275	NUM
admet-837	20	31	in	in	ADP
admet-837	20	32	which	which	PRON
admet-837	20	33	cs	cs	PROPN
admet-837	20	34	is	be	AUX
admet-837	20	35	the	the	DET
admet-837	20	36	molar	molar	ADJ
admet-837	20	37	concentration	concentration	NOUN
admet-837	20	38	of	of	ADP
admet-837	20	39	solute	solute	NOUN
admet-837	20	40	s	s	PROPN
admet-837	20	41	in	in	ADP
admet-837	20	42	solvent	solvent	PROPN
admet-837	20	43	a	a	DET
admet-837	20	44	or	or	CCONJ
admet-837	20	45	b	b	NOUN
admet-837	20	46	,	,	PUNCT
admet-837	20	47	β	β	X
admet-837	20	48	is	be	AUX
admet-837	20	49	the	the	DET
admet-837	20	50	inverse	inverse	ADJ
admet-837	20	51	temperature	temperature	NOUN
admet-837	20	52	and	and	CCONJ
admet-837	20	53	δgsolv	δgsolv	NOUN
admet-837	20	54	is	be	AUX
admet-837	20	55	the	the	DET
admet-837	20	56	gibbs	gibbs	PROPN
admet-837	20	57	free	free	ADJ
admet-837	20	58	energy	energy	NOUN
admet-837	20	59	of	of	ADP
admet-837	20	60	solvation	solvation	NOUN
admet-837	20	61	of	of	ADP
admet-837	20	62	the	the	DET
admet-837	20	63	solute	solute	NOUN
admet-837	20	64	.	.	PUNCT
admet-837	21	1	the	the	DET
admet-837	21	2	gibbs	gibbs	PROPN
admet-837	21	3	free	free	ADJ
admet-837	21	4	energy	energy	NOUN
admet-837	21	5	of	of	ADP
admet-837	21	6	solvation	solvation	NOUN
admet-837	21	7	corresponds	correspond	VERB
admet-837	21	8	to	to	ADP
admet-837	21	9	the	the	DET
admet-837	21	10	change	change	NOUN
admet-837	21	11	in	in	ADP
admet-837	21	12	the	the	DET
admet-837	21	13	gibbs	gibbs	PROPN
admet-837	21	14	free	free	ADJ
admet-837	21	15	energy	energy	NOUN
admet-837	21	16	for	for	ADP
admet-837	21	17	transferring	transfer	VERB
admet-837	21	18	a	a	DET
admet-837	21	19	single	single	ADJ
admet-837	21	20	solute	solute	NOUN
admet-837	21	21	from	from	ADP
admet-837	21	22	a	a	DET
admet-837	21	23	vacuum	vacuum	NOUN
admet-837	21	24	into	into	ADP
admet-837	21	25	a	a	DET
admet-837	21	26	condensed	condense	VERB
admet-837	21	27	phase	phase	NOUN
admet-837	21	28	[	[	X
admet-837	21	29	3	3	NUM
admet-837	21	30	]	]	PUNCT
admet-837	21	31	.	.	PUNCT
admet-837	22	1	in	in	ADP
admet-837	22	2	the	the	DET
admet-837	22	3	vacuum	vacuum	NOUN
admet-837	22	4	phase	phase	NOUN
admet-837	22	5	,	,	PUNCT
admet-837	22	6	no	no	DET
admet-837	22	7	intermolecular	intermolecular	ADJ
admet-837	22	8	interactions	interaction	NOUN
admet-837	22	9	are	be	AUX
admet-837	22	10	considered	consider	VERB
admet-837	22	11	between	between	ADP
admet-837	22	12	solute	solute	NOUN
admet-837	22	13	and	and	CCONJ
admet-837	22	14	solvent	solvent	NOUN
admet-837	22	15	,	,	PUNCT
admet-837	22	16	whereas	whereas	SCONJ
admet-837	22	17	they	they	PRON
admet-837	22	18	are	be	AUX
admet-837	22	19	fully	fully	ADV
admet-837	22	20	existent	existent	ADJ
admet-837	22	21	in	in	ADP
admet-837	22	22	the	the	DET
admet-837	22	23	condensed	condense	VERB
admet-837	22	24	phase	phase	NOUN
admet-837	22	25	.	.	PUNCT
admet-837	23	1	in	in	ADP
admet-837	23	2	order	order	NOUN
admet-837	23	3	for	for	SCONJ
admet-837	23	4	the	the	DET
admet-837	23	5	gibbs	gibbs	PROPN
admet-837	23	6	free	free	ADJ
admet-837	23	7	energy	energy	NOUN
admet-837	23	8	to	to	PART
admet-837	23	9	converge	converge	VERB
admet-837	23	10	,	,	PUNCT
admet-837	23	11	the	the	DET
admet-837	23	12	change	change	NOUN
admet-837	23	13	of	of	ADP
admet-837	23	14	state	state	NOUN
admet-837	23	15	from	from	ADP
admet-837	23	16	vacuum	vacuum	NOUN
admet-837	23	17	to	to	ADP
admet-837	23	18	condensed	condense	VERB
admet-837	23	19	phase	phase	NOUN
admet-837	23	20	is	be	AUX
admet-837	23	21	subdivided	subdivide	VERB
admet-837	23	22	into	into	ADP
admet-837	23	23	a	a	DET
admet-837	23	24	series	series	NOUN
admet-837	23	25	of	of	ADP
admet-837	23	26	intermediate	intermediate	ADJ
admet-837	23	27	states	state	NOUN
admet-837	23	28	,	,	PUNCT
admet-837	23	29	each	each	PRON
admet-837	23	30	representing	represent	VERB
admet-837	23	31	an	an	DET
admet-837	23	32	inherent	inherent	ADJ
admet-837	23	33	molecular	molecular	ADJ
admet-837	23	34	simulation	simulation	NOUN
admet-837	23	35	.	.	PUNCT
admet-837	24	1	these	these	DET
admet-837	24	2	intermediates	intermediate	NOUN
admet-837	24	3	create	create	VERB
admet-837	24	4	a	a	DET
admet-837	24	5	linking	link	VERB
admet-837	24	6	chain	chain	NOUN
admet-837	24	7	of	of	ADP
admet-837	24	8	shared	share	VERB
admet-837	24	9	configurational	configurational	ADJ
admet-837	24	10	space	space	NOUN
admet-837	24	11	overlap	overlap	NOUN
admet-837	24	12	and	and	CCONJ
admet-837	24	13	are	be	AUX
admet-837	24	14	characterized	characterize	VERB
admet-837	24	15	by	by	ADP
admet-837	24	16	scaled	scale	VERB
admet-837	24	17	solute	solute	NOUN
admet-837	24	18	-	-	PUNCT
admet-837	24	19	solvent	solvent	ADJ
admet-837	24	20	interactions	interaction	NOUN
admet-837	24	21	.	.	PUNCT
admet-837	25	1	as	as	SCONJ
admet-837	25	2	the	the	DET
admet-837	25	3	intermediates	intermediate	NOUN
admet-837	25	4	often	often	ADV
admet-837	25	5	represent	represent	VERB
admet-837	25	6	non	non	ADJ
admet-837	25	7	-	-	ADJ
admet-837	25	8	physical	physical	ADJ
admet-837	25	9	states	state	NOUN
admet-837	25	10	,	,	PUNCT
admet-837	25	11	they	they	PRON
admet-837	25	12	are	be	AUX
admet-837	25	13	referred	refer	VERB
admet-837	25	14	to	to	ADP
admet-837	25	15	as	as	ADP
admet-837	25	16	alchemical	alchemical	ADJ
admet-837	25	17	pathway	pathway	NOUN
admet-837	25	18	and	and	CCONJ
admet-837	25	19	the	the	DET
admet-837	25	20	scaling	scale	VERB
admet-837	25	21	factor	factor	NOUN
admet-837	25	22	is	be	AUX
admet-837	25	23	the	the	DET
admet-837	25	24	alchemical	alchemical	ADJ
admet-837	25	25	variable	variable	ADJ
admet-837	25	26	λ	λ	NOUN
admet-837	25	27	.	.	PUNCT
admet-837	26	1	in	in	ADP
admet-837	26	2	a	a	DET
admet-837	26	3	previous	previous	ADJ
admet-837	26	4	study	study	NOUN
admet-837	26	5	[	[	X
admet-837	26	6	4	4	X
admet-837	26	7	]	]	PUNCT
admet-837	26	8	we	we	PRON
admet-837	26	9	proposed	propose	VERB
admet-837	26	10	our	our	PRON
admet-837	26	11	“	"	PUNCT
admet-837	26	12	pathfinder	pathfinder	NOUN
admet-837	26	13	”	"	PUNCT
admet-837	26	14	method	method	NOUN
admet-837	26	15	to	to	PART
admet-837	26	16	define	define	VERB
admet-837	26	17	a	a	DET
admet-837	26	18	set	set	NOUN
admet-837	26	19	of	of	ADP
admet-837	26	20	λ	λ	NOUN
admet-837	26	21	-	-	NOUN
admet-837	26	22	states	state	NOUN
admet-837	26	23	with	with	ADP
admet-837	26	24	reduced	reduced	ADJ
admet-837	26	25	computational	computational	ADJ
admet-837	26	26	effort	effort	NOUN
admet-837	26	27	but	but	CCONJ
admet-837	26	28	high	high	ADJ
admet-837	26	29	statistical	statistical	ADJ
admet-837	26	30	certainty	certainty	NOUN
admet-837	26	31	.	.	PUNCT
admet-837	27	1	however	however	ADV
admet-837	27	2	,	,	PUNCT
admet-837	27	3	the	the	DET
admet-837	27	4	quality	quality	NOUN
admet-837	27	5	of	of	ADP
admet-837	27	6	solubility	solubility	NOUN
admet-837	27	7	predictions	prediction	NOUN
admet-837	27	8	is	be	AUX
admet-837	27	9	greatly	greatly	ADV
admet-837	27	10	affected	affect	VERB
admet-837	27	11	by	by	ADP
admet-837	27	12	the	the	DET
admet-837	27	13	molecular	molecular	ADJ
admet-837	27	14	models	model	NOUN
admet-837	27	15	that	that	PRON
admet-837	27	16	describe	describe	VERB
admet-837	27	17	the	the	DET
admet-837	27	18	intermolecular	intermolecular	ADJ
admet-837	27	19	interactions	interaction	NOUN
admet-837	27	20	.	.	PUNCT
admet-837	28	1	several	several	ADJ
admet-837	28	2	studies	study	NOUN
admet-837	28	3	compared	compare	VERB
admet-837	28	4	different	different	ADJ
admet-837	28	5	molecular	molecular	ADJ
admet-837	28	6	models	model	NOUN
admet-837	28	7	,	,	PUNCT
admet-837	28	8	the	the	DET
admet-837	28	9	so	so	ADV
admet-837	28	10	called	call	VERB
admet-837	28	11	force	force	NOUN
admet-837	28	12	fields	field	NOUN
admet-837	28	13	,	,	PUNCT
admet-837	28	14	for	for	ADP
admet-837	28	15	different	different	ADJ
admet-837	28	16	sets	set	NOUN
admet-837	28	17	of	of	ADP
admet-837	28	18	test	test	NOUN
admet-837	28	19	systems	system	NOUN
admet-837	28	20	[	[	X
admet-837	28	21	5–15	5–15	PROPN
admet-837	28	22	]	]	PUNCT
admet-837	28	23	.	.	PUNCT
admet-837	29	1	widely	widely	ADV
admet-837	29	2	used	use	VERB
admet-837	29	3	molecular	molecular	ADJ
admet-837	29	4	models	model	NOUN
admet-837	29	5	such	such	ADJ
admet-837	29	6	as	as	ADP
admet-837	29	7	the	the	DET
admet-837	29	8	general	general	ADJ
admet-837	29	9	amber	amber	PROPN
admet-837	29	10	force	force	PROPN
admet-837	29	11	field	field	PROPN
admet-837	29	12	(	(	PUNCT
admet-837	29	13	gaff	gaff	NOUN
admet-837	29	14	)	)	PUNCT
admet-837	30	1	[	[	X
admet-837	30	2	16	16	NUM
admet-837	30	3	]	]	PUNCT
admet-837	30	4	,	,	PUNCT
admet-837	30	5	the	the	DET
admet-837	30	6	optimized	optimize	VERB
admet-837	30	7	potentials	potential	NOUN
admet-837	30	8	for	for	ADP
admet-837	30	9	liquid	liquid	ADJ
admet-837	30	10	simulations	simulation	NOUN
admet-837	30	11	model	model	NOUN
admet-837	30	12	(	(	PUNCT
admet-837	30	13	opls	opls	NOUN
admet-837	30	14	-	-	PUNCT
admet-837	30	15	aa	aa	NOUN
admet-837	30	16	)	)	PUNCT
admet-837	31	1	[	[	X
admet-837	31	2	17	17	NUM
admet-837	31	3	]	]	PUNCT
admet-837	31	4	or	or	CCONJ
admet-837	31	5	the	the	DET
admet-837	31	6	charmm	charmm	NOUN
admet-837	31	7	general	general	ADJ
admet-837	31	8	force	force	NOUN
admet-837	31	9	field	field	NOUN
admet-837	31	10	(	(	PUNCT
admet-837	31	11	cgenff	cgenff	NOUN
admet-837	31	12	)	)	PUNCT
admet-837	32	1	[	[	X
admet-837	32	2	18	18	NUM
admet-837	32	3	]	]	PUNCT
admet-837	32	4	are	be	AUX
admet-837	32	5	applied	apply	VERB
admet-837	32	6	for	for	ADP
admet-837	32	7	the	the	DET
admet-837	32	8	description	description	NOUN
admet-837	32	9	of	of	ADP
admet-837	32	10	drug	drug	NOUN
admet-837	32	11	-	-	PUNCT
admet-837	32	12	like	like	ADJ
admet-837	32	13	molecules	molecule	NOUN
admet-837	32	14	and	and	CCONJ
admet-837	32	15	are	be	AUX
admet-837	32	16	categorized	categorize	VERB
admet-837	32	17	as	as	ADP
admet-837	32	18	“	"	PUNCT
admet-837	32	19	class	class	NOUN
admet-837	32	20	1	1	NUM
admet-837	32	21	”	"	PUNCT
admet-837	32	22	force	force	NOUN
admet-837	32	23	fields	field	NOUN
admet-837	32	24	.	.	PUNCT
admet-837	33	1	this	this	DET
admet-837	33	2	class	class	NOUN
admet-837	33	3	of	of	ADP
admet-837	33	4	models	model	NOUN
admet-837	33	5	is	be	AUX
admet-837	33	6	characterized	characterize	VERB
admet-837	33	7	by	by	ADP
admet-837	33	8	the	the	DET
admet-837	33	9	usage	usage	NOUN
admet-837	33	10	of	of	ADP
admet-837	33	11	fixed	fix	VERB
admet-837	33	12	partial	partial	ADJ
admet-837	33	13	charges	charge	NOUN
admet-837	33	14	located	locate	VERB
admet-837	33	15	on	on	ADP
admet-837	33	16	the	the	DET
admet-837	33	17	atom	atom	NOUN
admet-837	33	18	’s	’s	PART
admet-837	33	19	center	center	NOUN
admet-837	33	20	of	of	ADP
admet-837	33	21	mass	mass	NOUN
admet-837	33	22	for	for	ADP
admet-837	33	23	the	the	DET
admet-837	33	24	evaluation	evaluation	NOUN
admet-837	33	25	of	of	ADP
admet-837	33	26	electrostatics	electrostatic	NOUN
admet-837	33	27	by	by	ADP
admet-837	33	28	coulomb	coulomb	PROPN
admet-837	33	29	’s	’s	PART
admet-837	33	30	law	law	NOUN
admet-837	33	31	.	.	PUNCT
admet-837	34	1	class	class	NOUN
admet-837	34	2	1	1	NUM
admet-837	34	3	force	force	NOUN
admet-837	34	4	fields	field	NOUN
admet-837	34	5	represent	represent	VERB
admet-837	34	6	a	a	DET
admet-837	34	7	moderate	moderate	ADJ
admet-837	34	8	computational	computational	ADJ
admet-837	34	9	effort	effort	NOUN
admet-837	34	10	,	,	PUNCT
admet-837	34	11	which	which	PRON
admet-837	34	12	makes	make	VERB
admet-837	34	13	them	they	PRON
admet-837	34	14	applicable	applicable	ADJ
admet-837	34	15	for	for	ADP
admet-837	34	16	systems	system	NOUN
admet-837	34	17	with	with	ADP
admet-837	34	18	high	high	ADJ
admet-837	34	19	time	time	NOUN
admet-837	34	20	constants	constant	NOUN
admet-837	34	21	or	or	CCONJ
admet-837	34	22	simulation	simulation	NOUN
admet-837	34	23	techniques	technique	NOUN
admet-837	34	24	such	such	ADJ
admet-837	34	25	as	as	ADP
admet-837	34	26	free	free	ADJ
admet-837	34	27	energy	energy	NOUN
admet-837	34	28	calculations	calculation	NOUN
admet-837	34	29	,	,	PUNCT
admet-837	34	30	which	which	PRON
admet-837	34	31	require	require	VERB
admet-837	34	32	increased	increase	VERB
admet-837	34	33	effort	effort	NOUN
admet-837	34	34	due	due	ADP
admet-837	34	35	to	to	ADP
admet-837	34	36	the	the	DET
admet-837	34	37	multitude	multitude	NOUN
admet-837	34	38	of	of	ADP
admet-837	34	39	intermediate	intermediate	ADJ
admet-837	34	40	λ	λ	NOUN
admet-837	34	41	-	-	NOUN
admet-837	34	42	states	state	NOUN
admet-837	34	43	.	.	PUNCT
admet-837	35	1	a	a	DET
admet-837	35	2	significant	significant	ADJ
admet-837	35	3	disadvantage	disadvantage	NOUN
admet-837	35	4	is	be	AUX
admet-837	35	5	the	the	DET
admet-837	35	6	lacking	lack	VERB
admet-837	35	7	ability	ability	NOUN
admet-837	35	8	to	to	PART
admet-837	35	9	represent	represent	VERB
admet-837	35	10	polarization	polarization	NOUN
admet-837	35	11	effects	effect	NOUN
admet-837	35	12	.	.	PUNCT
admet-837	36	1	this	this	PRON
admet-837	36	2	means	mean	VERB
admet-837	36	3	that	that	SCONJ
admet-837	36	4	physical	physical	ADJ
admet-837	36	5	meaningful	meaningful	ADJ
admet-837	36	6	phenomena	phenomenon	NOUN
admet-837	36	7	,	,	PUNCT
admet-837	36	8	like	like	ADP
admet-837	36	9	for	for	ADP
admet-837	36	10	the	the	DET
admet-837	36	11	transition	transition	NOUN
admet-837	36	12	of	of	ADP
admet-837	36	13	a	a	DET
admet-837	36	14	solute	solute	NOUN
admet-837	36	15	from	from	ADP
admet-837	36	16	a	a	DET
admet-837	36	17	vacuum	vacuum	NOUN
admet-837	36	18	into	into	ADP
admet-837	36	19	a	a	DET
admet-837	36	20	condensed	condense	VERB
admet-837	36	21	phase	phase	NOUN
admet-837	36	22	,	,	PUNCT
admet-837	36	23	can	can	AUX
admet-837	36	24	not	not	PART
admet-837	36	25	be	be	AUX
admet-837	36	26	described	describe	VERB
admet-837	36	27	adequately	adequately	ADV
admet-837	36	28	.	.	PUNCT
admet-837	37	1	although	although	SCONJ
admet-837	37	2	polarizable	polarizable	ADJ
admet-837	37	3	models	model	NOUN
admet-837	37	4	[	[	X
admet-837	37	5	19–30	19–30	NUM
admet-837	37	6	]	]	X
admet-837	37	7	could	could	AUX
admet-837	37	8	be	be	AUX
admet-837	37	9	used	use	VERB
admet-837	37	10	,	,	PUNCT
admet-837	37	11	these	these	PRON
admet-837	37	12	are	be	AUX
admet-837	37	13	considered	consider	VERB
admet-837	37	14	computational	computational	ADJ
admet-837	37	15	expensive	expensive	ADJ
admet-837	37	16	[	[	X
admet-837	37	17	31	31	NUM
admet-837	37	18	]	]	PUNCT
admet-837	37	19	,	,	PUNCT
admet-837	37	20	while	while	SCONJ
admet-837	37	21	not	not	PART
admet-837	37	22	necessarily	necessarily	ADV
admet-837	37	23	more	more	ADV
admet-837	37	24	accurate	accurate	ADJ
admet-837	37	25	than	than	ADP
admet-837	37	26	class	class	NOUN
admet-837	37	27	1	1	NUM
admet-837	37	28	force	force	NOUN
admet-837	37	29	fields	field	NOUN
admet-837	37	30	due	due	ADJ
admet-837	37	31	to	to	ADP
admet-837	37	32	the	the	DET
admet-837	37	33	more	more	ADV
admet-837	37	34	demanding	demanding	ADJ
admet-837	37	35	parametrization	parametrization	NOUN
admet-837	37	36	[	[	X
admet-837	37	37	29	29	NUM
admet-837	37	38	]	]	PUNCT
admet-837	37	39	.	.	PUNCT
admet-837	38	1	for	for	ADP
admet-837	38	2	an	an	DET
admet-837	38	3	at	at	ADV
admet-837	38	4	least	least	ADJ
admet-837	38	5	implicit	implicit	ADJ
admet-837	38	6	representation	representation	NOUN
admet-837	38	7	of	of	ADP
admet-837	38	8	polarization	polarization	NOUN
admet-837	38	9	effects	effect	NOUN
admet-837	38	10	for	for	ADP
admet-837	38	11	solvation	solvation	NOUN
admet-837	38	12	free	free	ADJ
admet-837	38	13	energy	energy	NOUN
admet-837	38	14	calculations	calculation	NOUN
admet-837	38	15	,	,	PUNCT
admet-837	38	16	cerutti	cerutti	PROPN
admet-837	38	17	et	et	PROPN
admet-837	38	18	al	al	PROPN
admet-837	38	19	.	.	PUNCT
admet-837	39	1	[	[	X
admet-837	39	2	32	32	NUM
admet-837	39	3	]	]	PUNCT
admet-837	39	4	developed	develop	VERB
admet-837	39	5	the	the	DET
admet-837	39	6	ipolq	ipolq	NOUN
admet-837	39	7	(	(	PUNCT
admet-837	39	8	„	„	PUNCT
admet-837	39	9	implicitly	implicitly	ADV
admet-837	39	10	polarized	polarize	VERB
admet-837	39	11	charges	charge	NOUN
admet-837	39	12	“	"	PUNCT
admet-837	39	13	)	)	PUNCT
admet-837	39	14	method	method	NOUN
admet-837	39	15	,	,	PUNCT
admet-837	39	16	which	which	PRON
admet-837	39	17	was	be	AUX
admet-837	39	18	later	later	ADV
admet-837	39	19	modified	modify	VERB
admet-837	39	20	by	by	ADP
admet-837	39	21	muddana	muddana	PROPN
admet-837	39	22	et	et	PROPN
admet-837	39	23	al	al	PROPN
admet-837	39	24	.	.	PUNCT
admet-837	40	1	[	[	X
admet-837	40	2	11	11	NUM
admet-837	40	3	]	]	PUNCT
admet-837	40	4	and	and	CCONJ
admet-837	40	5	referred	refer	VERB
admet-837	40	6	to	to	ADP
admet-837	40	7	as	as	ADP
admet-837	40	8	ipolqmod	ipolqmod	NOUN
admet-837	40	9	.	.	PUNCT
admet-837	41	1	in	in	ADP
admet-837	41	2	an	an	DET
admet-837	41	3	extensive	extensive	ADJ
admet-837	41	4	study	study	NOUN
admet-837	41	5	[	[	X
admet-837	41	6	6	6	NUM
admet-837	41	7	]	]	PUNCT
admet-837	41	8	,	,	PUNCT
admet-837	41	9	we	we	PRON
admet-837	41	10	compared	compare	VERB
admet-837	41	11	solvation	solvation	NOUN
admet-837	41	12	free	free	ADJ
admet-837	41	13	energy	energy	NOUN
admet-837	41	14	results	result	NOUN
admet-837	41	15	obtained	obtain	VERB
admet-837	41	16	with	with	ADP
admet-837	41	17	gaff	gaff	NOUN
admet-837	41	18	and	and	CCONJ
admet-837	41	19	its	its	PRON
admet-837	41	20	default	default	NOUN
admet-837	41	21	two	two	NUM
admet-837	41	22	-	-	PUNCT
admet-837	41	23	stage	stage	NOUN
admet-837	41	24	resp	resp	NOUN
admet-837	41	25	(	(	PUNCT
admet-837	41	26	“	"	PUNCT
admet-837	41	27	restrained	restrained	ADJ
admet-837	41	28	electrostatic	electrostatic	ADJ
admet-837	41	29	potential	potential	NOUN
admet-837	41	30	”	"	PUNCT
admet-837	41	31	)	)	PUNCT
admet-837	42	1	[	[	X
admet-837	42	2	33	33	NUM
admet-837	42	3	]	]	PUNCT
admet-837	42	4	partial	partial	ADJ
admet-837	42	5	charge	charge	NOUN
admet-837	42	6	scheme	scheme	NOUN
admet-837	42	7	,	,	PUNCT
admet-837	42	8	and	and	CCONJ
admet-837	42	9	gaff	gaff	VERB
admet-837	42	10	with	with	ADP
admet-837	42	11	ipolq	ipolq	ADJ
admet-837	42	12	-	-	PUNCT
admet-837	42	13	mod	mod	NOUN
admet-837	42	14	partial	partial	ADJ
admet-837	42	15	charges	charge	NOUN
admet-837	42	16	.	.	PUNCT
admet-837	43	1	we	we	PRON
admet-837	43	2	concluded	conclude	VERB
admet-837	43	3	a	a	DET
admet-837	43	4	general	general	ADJ
admet-837	43	5	compatibility	compatibility	NOUN
admet-837	43	6	of	of	ADP
admet-837	43	7	the	the	DET
admet-837	43	8	gaff	gaff	NOUN
admet-837	43	9	model	model	NOUN
admet-837	43	10	and	and	CCONJ
admet-837	43	11	the	the	DET
admet-837	43	12	ipolq	ipolq	NOUN
admet-837	43	13	-	-	PUNCT
admet-837	43	14	mod	mod	NOUN
admet-837	43	15	method	method	NOUN
admet-837	43	16	,	,	PUNCT
admet-837	43	17	though	though	SCONJ
admet-837	43	18	we	we	PRON
admet-837	43	19	highlighted	highlight	VERB
admet-837	43	20	shortcomings	shortcoming	NOUN
admet-837	43	21	for	for	ADP
admet-837	43	22	specific	specific	ADJ
admet-837	43	23	compound	compound	NOUN
admet-837	43	24	classes	class	NOUN
admet-837	43	25	due	due	ADJ
admet-837	43	26	to	to	ADP
admet-837	43	27	the	the	DET
admet-837	43	28	disturbed	disturbed	ADJ
admet-837	43	29	selfconsistency	selfconsistency	NOUN
admet-837	43	30	of	of	ADP
admet-837	43	31	the	the	DET
admet-837	43	32	molecular	molecular	ADJ
admet-837	43	33	model	model	NOUN
admet-837	43	34	.	.	PUNCT
admet-837	44	1	as	as	ADP
admet-837	44	2	a	a	DET
admet-837	44	3	consequence	consequence	NOUN
admet-837	44	4	,	,	PUNCT
admet-837	44	5	we	we	PRON
admet-837	44	6	recommended	recommend	VERB
admet-837	44	7	the	the	DET
admet-837	44	8	refitting	refitting	NOUN
admet-837	44	9	of	of	ADP
admet-837	44	10	the	the	DET
admet-837	44	11	atom	atom	NOUN
admet-837	44	12	type	type	NOUN
admet-837	44	13	specific	specific	ADJ
admet-837	44	14	parameters	parameter	NOUN
admet-837	44	15	ε	ε	PROPN
admet-837	44	16	and	and	CCONJ
admet-837	44	17	σ	σ	NOUN
admet-837	44	18	of	of	ADP
admet-837	44	19	the	the	DET
admet-837	44	20	lennard	lennard	PROPN
admet-837	44	21	-	-	PUNCT
admet-837	44	22	jones	jones	PROPN
admet-837	44	23	(	(	PUNCT
admet-837	44	24	lj	lj	PROPN
admet-837	44	25	)	)	PUNCT
admet-837	44	26	potential	potential	NOUN
admet-837	44	27	:	:	PUNCT
admet-837	44	28	ulj	ulj	NOUN
admet-837	44	29	=	=	SYM
admet-837	44	30	4	4	NUM
admet-837	44	31	∙	∙	PROPN
admet-837	44	32	εij	εij	NOUN
admet-837	45	1	[	[	X
admet-837	45	2	(	(	PUNCT
admet-837	45	3	σij	σij	VERB
admet-837	45	4	rij	rij	ADJ
admet-837	45	5	)	)	PUNCT
admet-837	45	6	12	12	NUM
admet-837	45	7	(	(	PUNCT
admet-837	45	8	σij	σij	VERB
admet-837	45	9	rij	rij	ADJ
admet-837	45	10	)	)	PUNCT
admet-837	45	11	6	6	NUM
admet-837	45	12	]	]	PUNCT
admet-837	45	13	,	,	PUNCT
admet-837	45	14	(	(	PUNCT
admet-837	45	15	2	2	X
admet-837	45	16	)	)	PUNCT
admet-837	45	17	with	with	ADP
admet-837	45	18	rij	rij	ADJ
admet-837	45	19	being	be	AUX
admet-837	45	20	the	the	DET
admet-837	45	21	distance	distance	NOUN
admet-837	45	22	between	between	ADP
admet-837	45	23	atoms	atom	NOUN
admet-837	45	24	i	i	PRON
admet-837	45	25	and	and	CCONJ
admet-837	45	26	j.	j.	PROPN
admet-837	45	27	in	in	ADP
admet-837	45	28	this	this	DET
admet-837	45	29	study	study	NOUN
admet-837	45	30	we	we	PRON
admet-837	45	31	present	present	VERB
admet-837	45	32	our	our	PRON
admet-837	45	33	methodology	methodology	NOUN
admet-837	45	34	to	to	PART
admet-837	45	35	optimize	optimize	VERB
admet-837	45	36	a	a	DET
admet-837	45	37	large	large	ADJ
admet-837	45	38	number	number	NOUN
admet-837	45	39	of	of	ADP
admet-837	45	40	lennard	lennard	PROPN
admet-837	45	41	-	-	PUNCT
admet-837	45	42	jones	jones	PROPN
admet-837	45	43	parameters	parameter	NOUN
admet-837	45	44	based	base	VERB
admet-837	45	45	on	on	ADP
admet-837	45	46	gaff	gaff	NOUN
admet-837	45	47	for	for	ADP
admet-837	45	48	an	an	DET
admet-837	45	49	improved	improved	ADJ
admet-837	45	50	representation	representation	NOUN
admet-837	45	51	of	of	ADP
admet-837	45	52	densities	density	NOUN
admet-837	45	53	and	and	CCONJ
admet-837	45	54	particularly	particularly	ADV
admet-837	45	55	solvation	solvation	NOUN
admet-837	45	56	free	free	ADJ
admet-837	45	57	energies	energy	NOUN
admet-837	45	58	.	.	PUNCT
admet-837	46	1	we	we	PRON
admet-837	46	2	thereby	thereby	ADV
admet-837	46	3	consider	consider	VERB
admet-837	46	4	a	a	DET
admet-837	46	5	large	large	ADJ
admet-837	46	6	number	number	NOUN
admet-837	46	7	and	and	CCONJ
admet-837	46	8	diversity	diversity	NOUN
admet-837	46	9	of	of	ADP
admet-837	46	10	systems	system	NOUN
admet-837	46	11	and	and	CCONJ
admet-837	46	12	optimized	optimize	VERB
admet-837	46	13	atom	atom	NOUN
admet-837	46	14	types	type	NOUN
admet-837	46	15	.	.	PUNCT
admet-837	47	1	our	our	PRON
admet-837	47	2	aim	aim	NOUN
admet-837	47	3	is	be	AUX
admet-837	47	4	to	to	PART
admet-837	47	5	provide	provide	VERB
admet-837	47	6	model	model	NOUN
admet-837	47	7	parameters	parameter	NOUN
admet-837	47	8	to	to	PART
admet-837	47	9	restore	restore	VERB
admet-837	47	10	the	the	DET
admet-837	47	11	self	self	NOUN
admet-837	47	12	-	-	PUNCT
admet-837	47	13	consistency	consistency	NOUN
admet-837	47	14	of	of	ADP
admet-837	47	15	the	the	DET
admet-837	47	16	gaff	gaff	NOUN
admet-837	47	17	model	model	NOUN
admet-837	47	18	in	in	ADP
admet-837	47	19	combination	combination	NOUN
admet-837	47	20	with	with	ADP
admet-837	47	21	ipolq	ipolq	ADJ
admet-837	47	22	-	-	PUNCT
admet-837	47	23	mod	mod	NOUN
admet-837	47	24	charges	charge	NOUN
admet-837	47	25	,	,	PUNCT
admet-837	47	26	as	as	SCONJ
admet-837	47	27	stressed	stress	VERB
admet-837	47	28	in	in	ADP
admet-837	47	29	our	our	PRON
admet-837	47	30	previous	previous	ADJ
admet-837	47	31	work	work	NOUN
admet-837	47	32	[	[	X
admet-837	47	33	6	6	NUM
admet-837	47	34	]	]	PUNCT
admet-837	47	35	.	.	PUNCT
admet-837	48	1	in	in	ADP
admet-837	48	2	detailed	detailed	ADJ
admet-837	48	3	analyses	analysis	NOUN
admet-837	48	4	we	we	PRON
admet-837	48	5	compare	compare	VERB
admet-837	48	6	our	our	PRON
admet-837	48	7	newly	newly	ADV
admet-837	48	8	developed	develop	VERB
admet-837	48	9	model	model	NOUN
admet-837	48	10	parameters	parameter	NOUN
admet-837	48	11	with	with	ADP
admet-837	48	12	results	result	NOUN
admet-837	48	13	from	from	ADP
admet-837	48	14	the	the	DET
admet-837	48	15	standard	standard	ADJ
admet-837	48	16	gaff	gaff	NOUN
admet-837	48	17	model	model	NOUN
admet-837	48	18	with	with	ADP
admet-837	48	19	both	both	DET
admet-837	48	20	standard	standard	ADJ
admet-837	48	21	resp	resp	NOUN
admet-837	48	22	and	and	CCONJ
admet-837	48	23	ipolq	ipolq	ADJ
admet-837	48	24	-	-	PUNCT
admet-837	48	25	mod	mod	NOUN
admet-837	48	26	partial	partial	ADJ
admet-837	48	27	charges	charge	NOUN
admet-837	48	28	for	for	ADP
admet-837	48	29	different	different	ADJ
admet-837	48	30	data	data	NOUN
admet-837	48	31	sets	set	NOUN
admet-837	48	32	.	.	PUNCT
admet-837	49	1	we	we	PRON
admet-837	49	2	conclude	conclude	VERB
admet-837	49	3	this	this	DET
admet-837	49	4	manuscript	manuscript	NOUN
admet-837	49	5	with	with	ADP
admet-837	49	6	a	a	DET
admet-837	49	7	summary	summary	NOUN
admet-837	49	8	of	of	ADP
admet-837	49	9	our	our	PRON
admet-837	49	10	findings	finding	NOUN
admet-837	49	11	.	.	PUNCT
admet-837	50	1	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	50	2	mecklenfeld	mecklenfeld	PROPN
admet-837	50	3	and	and	CCONJ
admet-837	50	4	raabe	raabe	PROPN
admet-837	50	5	admet	admet	PROPN
admet-837	50	6	&	&	CCONJ
admet-837	50	7	dmpk	dmpk	PROPN
admet-837	50	8	8(3	8(3	NUM
admet-837	50	9	)	)	PUNCT
admet-837	50	10	(	(	PUNCT
admet-837	50	11	2020	2020	NUM
admet-837	50	12	)	)	PUNCT
admet-837	50	13	274	274	NUM
admet-837	50	14	-	-	SYM
admet-837	50	15	296	296	NUM
admet-837	50	16	276	276	NUM
admet-837	50	17	methodology	methodology	NOUN
admet-837	50	18	targeted	target	VERB
admet-837	50	19	functional	functional	ADJ
admet-837	50	20	groups	group	NOUN
admet-837	50	21	,	,	PUNCT
admet-837	50	22	atom	atom	NOUN
admet-837	50	23	types	type	NOUN
admet-837	50	24	and	and	CCONJ
admet-837	50	25	data	datum	NOUN
admet-837	50	26	sets	set	VERB
admet-837	50	27	the	the	DET
admet-837	50	28	choice	choice	NOUN
admet-837	50	29	of	of	ADP
admet-837	50	30	atom	atom	NOUN
admet-837	50	31	types	type	NOUN
admet-837	50	32	for	for	ADP
admet-837	50	33	the	the	DET
admet-837	50	34	re	re	NOUN
admet-837	50	35	-	-	NOUN
admet-837	50	36	parametrization	parametrization	NOUN
admet-837	50	37	was	be	AUX
admet-837	50	38	based	base	VERB
admet-837	50	39	on	on	ADP
admet-837	50	40	the	the	DET
admet-837	50	41	analysis	analysis	NOUN
admet-837	50	42	of	of	ADP
admet-837	50	43	substance	substance	NOUN
admet-837	50	44	groups	group	NOUN
admet-837	50	45	occurring	occur	VERB
admet-837	50	46	in	in	ADP
admet-837	50	47	potential	potential	ADJ
admet-837	50	48	active	active	ADJ
admet-837	50	49	pharmaceutical	pharmaceutical	ADJ
admet-837	50	50	ingredients	ingredient	NOUN
admet-837	50	51	or	or	CCONJ
admet-837	50	52	relevant	relevant	ADJ
admet-837	50	53	solvents	solvent	NOUN
admet-837	50	54	[	[	X
admet-837	50	55	34	34	NUM
admet-837	50	56	]	]	PUNCT
admet-837	50	57	.	.	PUNCT
admet-837	51	1	this	this	PRON
admet-837	51	2	includes	include	VERB
admet-837	51	3	alkanes	alkane	NOUN
admet-837	51	4	,	,	PUNCT
admet-837	51	5	alkenes	alkene	NOUN
admet-837	51	6	,	,	PUNCT
admet-837	51	7	alkynes	alkyne	NOUN
admet-837	51	8	,	,	PUNCT
admet-837	51	9	cycloalkanes	cycloalkane	NOUN
admet-837	51	10	,	,	PUNCT
admet-837	51	11	arenes	arene	NOUN
admet-837	51	12	,	,	PUNCT
admet-837	51	13	azoles	azole	NOUN
admet-837	51	14	,	,	PUNCT
admet-837	51	15	azines	azine	NOUN
admet-837	51	16	,	,	PUNCT
admet-837	51	17	amides	amide	NOUN
admet-837	51	18	,	,	PUNCT
admet-837	51	19	nitriles	nitrile	NOUN
admet-837	51	20	,	,	PUNCT
admet-837	51	21	aldehydes	aldehyde	NOUN
admet-837	51	22	,	,	PUNCT
admet-837	51	23	ketones	ketone	NOUN
admet-837	51	24	,	,	PUNCT
admet-837	51	25	alcohols	alcohol	NOUN
admet-837	51	26	,	,	PUNCT
admet-837	51	27	phenols	phenol	NOUN
admet-837	51	28	,	,	PUNCT
admet-837	51	29	amines	amine	NOUN
admet-837	51	30	,	,	PUNCT
admet-837	51	31	ethers	ether	NOUN
admet-837	51	32	as	as	ADV
admet-837	51	33	well	well	ADV
admet-837	51	34	as	as	ADP
admet-837	51	35	haloalkanes	haloalkane	NOUN
admet-837	51	36	,	,	PUNCT
admet-837	51	37	i.e.	i.e.	X
admet-837	51	38	compounds	compound	NOUN
admet-837	51	39	with	with	ADP
admet-837	51	40	bonded	bond	VERB
admet-837	51	41	fluorine	fluorine	NOUN
admet-837	51	42	,	,	PUNCT
admet-837	51	43	chlorine	chlorine	NOUN
admet-837	51	44	,	,	PUNCT
admet-837	51	45	bromine	bromine	NOUN
admet-837	51	46	and	and	CCONJ
admet-837	51	47	iodine	iodine	NOUN
admet-837	51	48	atoms	atom	NOUN
admet-837	51	49	.	.	PUNCT
admet-837	52	1	gaff	gaff	NOUN
admet-837	52	2	includes	include	VERB
admet-837	52	3	a	a	DET
admet-837	52	4	variety	variety	NOUN
admet-837	52	5	of	of	ADP
admet-837	52	6	atom	atom	NOUN
admet-837	52	7	types	type	NOUN
admet-837	52	8	that	that	PRON
admet-837	52	9	feature	feature	VERB
admet-837	52	10	identical	identical	ADJ
admet-837	52	11	lennard	lennard	PROPN
admet-837	52	12	-	-	PUNCT
admet-837	52	13	jones	jones	PROPN
admet-837	52	14	,	,	PUNCT
admet-837	52	15	but	but	CCONJ
admet-837	52	16	different	different	ADJ
admet-837	52	17	bonded	bond	VERB
admet-837	52	18	parameters	parameter	NOUN
admet-837	52	19	.	.	PUNCT
admet-837	53	1	as	as	SCONJ
admet-837	53	2	the	the	DET
admet-837	53	3	chemical	chemical	ADJ
admet-837	53	4	environments	environment	NOUN
admet-837	53	5	for	for	ADP
admet-837	53	6	these	these	DET
admet-837	53	7	types	type	NOUN
admet-837	53	8	are	be	AUX
admet-837	53	9	comparable	comparable	ADJ
admet-837	53	10	,	,	PUNCT
admet-837	53	11	no	no	DET
admet-837	53	12	distinction	distinction	NOUN
admet-837	53	13	was	be	AUX
admet-837	53	14	made	make	VERB
admet-837	53	15	in	in	ADP
admet-837	53	16	the	the	DET
admet-837	53	17	re	re	NOUN
admet-837	53	18	-	-	NOUN
admet-837	53	19	parametrization	parametrization	NOUN
admet-837	53	20	.	.	PUNCT
admet-837	54	1	furthermore	furthermore	ADV
admet-837	54	2	,	,	PUNCT
admet-837	54	3	only	only	ADV
admet-837	54	4	non	non	ADJ
admet-837	54	5	-	-	ADJ
admet-837	54	6	hydrogen	hydrogen	ADJ
admet-837	54	7	atom	atom	NOUN
admet-837	54	8	types	type	NOUN
admet-837	54	9	were	be	AUX
admet-837	54	10	considered	consider	VERB
admet-837	54	11	.	.	PUNCT
admet-837	55	1	table	table	NOUN
admet-837	55	2	1	1	NUM
admet-837	55	3	summarizes	summarize	NOUN
admet-837	55	4	the	the	DET
admet-837	55	5	gaff	gaff	NOUN
admet-837	55	6	atom	atom	NOUN
admet-837	55	7	types	type	NOUN
admet-837	55	8	included	include	VERB
admet-837	55	9	in	in	ADP
admet-837	55	10	the	the	DET
admet-837	55	11	refitting	refitting	NOUN
admet-837	55	12	of	of	ADP
admet-837	55	13	the	the	DET
admet-837	55	14	lj	lj	PROPN
admet-837	55	15	-	-	PUNCT
admet-837	55	16	parameters	parameter	NOUN
admet-837	55	17	.	.	PUNCT
admet-837	56	1	table	table	NOUN
admet-837	56	2	1	1	NUM
admet-837	56	3	.	.	X
admet-837	56	4	standard	standard	ADJ
admet-837	56	5	gaff	gaff	NOUN
admet-837	56	6	atom	atom	NOUN
admet-837	56	7	types	type	NOUN
admet-837	56	8	targeted	target	VERB
admet-837	56	9	at	at	ADP
admet-837	56	10	the	the	DET
admet-837	56	11	parameter	parameter	NOUN
admet-837	56	12	optimization	optimization	NOUN
admet-837	56	13	.	.	PUNCT
admet-837	57	1	atom	atom	NOUN
admet-837	57	2	type	type	NOUN
admet-837	57	3	description	description	NOUN
admet-837	57	4	[	[	X
admet-837	57	5	16	16	NUM
admet-837	57	6	]	]	PUNCT
admet-837	57	7	br	br	NOUN
admet-837	57	8	any	any	DET
admet-837	57	9	bromine	bromine	NOUN
admet-837	57	10	c	c	NOUN
admet-837	57	11	sp	sp	ADP
admet-837	57	12	2	2	NUM
admet-837	57	13	carbon	carbon	NOUN
admet-837	57	14	in	in	ADP
admet-837	57	15	c	c	PROPN
admet-837	57	16	=	=	PROPN
admet-837	57	17	o	o	PROPN
admet-837	57	18	c1	c1	NOUN
admet-837	57	19	(	(	PUNCT
admet-837	57	20	cg	cg	NOUN
admet-837	57	21	)	)	PUNCT
admet-837	57	22	sp	sp	ADP
admet-837	57	23	1	1	NUM
admet-837	57	24	carbon	carbon	NOUN
admet-837	57	25	(	(	PUNCT
admet-837	57	26	in	in	ADP
admet-837	57	27	conjugated	conjugate	VERB
admet-837	57	28	ring	ring	NOUN
admet-837	57	29	systems	system	NOUN
admet-837	57	30	)	)	PUNCT
admet-837	57	31	c2	c2	PROPN
admet-837	57	32	sp	sp	ADP
admet-837	57	33	2	2	NUM
admet-837	57	34	carbon	carbon	NOUN
admet-837	57	35	,	,	PUNCT
admet-837	57	36	aliphatic	aliphatic	ADJ
admet-837	57	37	c3	c3	NOUN
admet-837	57	38	sp	sp	ADP
admet-837	57	39	3	3	NUM
admet-837	57	40	carbon	carbon	NOUN
admet-837	57	41	ca	ca	NOUN
admet-837	57	42	(	(	PUNCT
admet-837	57	43	cc	cc	NOUN
admet-837	57	44	/	/	SYM
admet-837	57	45	cd	cd	PROPN
admet-837	57	46	/	/	SYM
admet-837	57	47	ce	ce	PROPN
admet-837	57	48	)	)	PUNCT
admet-837	57	49	sp	sp	ADP
admet-837	57	50	2	2	NUM
admet-837	57	51	carbon	carbon	NOUN
admet-837	57	52	,	,	PUNCT
admet-837	57	53	aromatic	aromatic	NOUN
admet-837	57	54	/	/	SYM
admet-837	57	55	conjugated	conjugate	VERB
admet-837	57	56	cl	cl	NOUN
admet-837	57	57	any	any	DET
admet-837	57	58	chlorine	chlorine	NOUN
admet-837	57	59	f	f	NOUN
admet-837	57	60	any	any	DET
admet-837	57	61	fluorine	fluorine	NOUN
admet-837	57	62	i	i	PRON
admet-837	57	63	any	any	DET
admet-837	57	64	iodine	iodine	NOUN
admet-837	57	65	n	n	ADP
admet-837	57	66	sp	sp	ADP
admet-837	57	67	2	2	NUM
admet-837	57	68	nitrogen	nitrogen	NOUN
admet-837	57	69	in	in	ADP
admet-837	57	70	amides	amide	NOUN
admet-837	57	71	n1	n1	NOUN
admet-837	57	72	sp	sp	ADP
admet-837	57	73	1	1	NUM
admet-837	57	74	nitrogen	nitrogen	NOUN
admet-837	57	75	na	na	NOUN
admet-837	57	76	sp	sp	ADP
admet-837	57	77	2	2	NUM
admet-837	57	78	nitrogen	nitrogen	NOUN
admet-837	57	79	with	with	ADP
admet-837	57	80	3	3	NUM
admet-837	57	81	subst	subst	NOUN
admet-837	57	82	.	.	PUNCT
admet-837	58	1	nb	nb	PROPN
admet-837	58	2	(	(	PUNCT
admet-837	58	3	n2	n2	ADJ
admet-837	58	4	)	)	PUNCT
admet-837	58	5	aromatic	aromatic	ADJ
admet-837	58	6	nitrogen	nitrogen	NOUN
admet-837	58	7	/	/	SYM
admet-837	58	8	sp	sp	ADP
admet-837	58	9	2	2	NUM
admet-837	58	10	nitrogen	nitrogen	NOUN
admet-837	58	11	with	with	ADP
admet-837	58	12	2	2	NUM
admet-837	58	13	subst	subst	NOUN
admet-837	58	14	.	.	PUNCT
admet-837	59	1	nh	nh	PROPN
admet-837	59	2	(	(	PUNCT
admet-837	59	3	n3	n3	NOUN
admet-837	59	4	)	)	PUNCT
admet-837	59	5	amine	amine	ADJ
admet-837	59	6	nitrogen	nitrogen	NOUN
admet-837	59	7	/	/	SYM
admet-837	59	8	sp	sp	ADP
admet-837	59	9	3	3	NUM
admet-837	59	10	nitrogen	nitrogen	NOUN
admet-837	59	11	with	with	ADP
admet-837	59	12	3	3	NUM
admet-837	59	13	subst	subst	NOUN
admet-837	59	14	.	.	PUNCT
admet-837	60	1	o	o	X
admet-837	60	2	sp	sp	ADP
admet-837	60	3	2	2	NUM
admet-837	60	4	oxygen	oxygen	NOUN
admet-837	60	5	in	in	ADP
admet-837	60	6	c	c	PROPN
admet-837	60	7	=	=	NOUN
admet-837	60	8	o	o	NOUN
admet-837	60	9	oh	oh	INTJ
admet-837	60	10	sp	sp	ADP
admet-837	60	11	3	3	NUM
admet-837	60	12	oxygen	oxygen	NOUN
admet-837	60	13	in	in	ADP
admet-837	60	14	hydroxyl	hydroxyl	NOUN
admet-837	60	15	groups	group	NOUN
admet-837	60	16	os	os	ADP
admet-837	60	17	sp	sp	ADP
admet-837	60	18	3	3	NUM
admet-837	60	19	oxygen	oxygen	NOUN
admet-837	60	20	in	in	ADP
admet-837	60	21	ethers	ether	NOUN
admet-837	60	22	and	and	CCONJ
admet-837	60	23	esters	ester	NOUN
admet-837	60	24	besides	besides	SCONJ
admet-837	60	25	solvation	solvation	NOUN
admet-837	60	26	free	free	ADJ
admet-837	60	27	energies	energy	NOUN
admet-837	60	28	,	,	PUNCT
admet-837	60	29	we	we	PRON
admet-837	60	30	also	also	ADV
admet-837	60	31	chose	choose	VERB
admet-837	60	32	liquid	liquid	ADJ
admet-837	60	33	densities	density	NOUN
admet-837	60	34	ρ	ρ	NOUN
admet-837	60	35	of	of	ADP
admet-837	60	36	pure	pure	ADJ
admet-837	60	37	compounds	compound	NOUN
admet-837	60	38	in	in	ADP
admet-837	60	39	a	a	DET
admet-837	60	40	broad	broad	ADJ
admet-837	60	41	temperature	temperature	NOUN
admet-837	60	42	range	range	NOUN
admet-837	60	43	as	as	ADP
admet-837	60	44	target	target	NOUN
admet-837	60	45	quantities	quantity	NOUN
admet-837	60	46	in	in	ADP
admet-837	60	47	order	order	NOUN
admet-837	60	48	to	to	PART
admet-837	60	49	allow	allow	VERB
admet-837	60	50	for	for	ADP
admet-837	60	51	accurate	accurate	ADJ
admet-837	60	52	solubility	solubility	NOUN
admet-837	60	53	predictions	prediction	NOUN
admet-837	60	54	as	as	ADV
admet-837	60	55	well	well	ADV
admet-837	60	56	as	as	ADP
admet-837	60	57	for	for	ADP
admet-837	60	58	precise	precise	ADJ
admet-837	60	59	descriptions	description	NOUN
admet-837	60	60	of	of	ADP
admet-837	60	61	liquid	liquid	ADJ
admet-837	60	62	bulk	bulk	ADJ
admet-837	60	63	phases	phase	NOUN
admet-837	60	64	.	.	PUNCT
admet-837	61	1	the	the	DET
admet-837	61	2	data	datum	NOUN
admet-837	61	3	set	set	VERB
admet-837	61	4	considered	consider	VERB
admet-837	61	5	in	in	ADP
admet-837	61	6	the	the	DET
admet-837	61	7	refitting	refit	VERB
admet-837	61	8	process	process	NOUN
admet-837	61	9	consists	consist	VERB
admet-837	61	10	of	of	ADP
admet-837	61	11	357	357	NUM
admet-837	61	12	solvation	solvation	NOUN
admet-837	61	13	free	free	ADJ
admet-837	61	14	energy	energy	NOUN
admet-837	61	15	systems	system	NOUN
admet-837	61	16	and	and	CCONJ
admet-837	61	17	384	384	NUM
admet-837	61	18	densities	density	NOUN
admet-837	61	19	for	for	ADP
admet-837	61	20	small	small	ADJ
admet-837	61	21	model	model	NOUN
admet-837	61	22	compounds	compound	NOUN
admet-837	61	23	.	.	PUNCT
admet-837	62	1	for	for	ADP
admet-837	62	2	validation	validation	NOUN
admet-837	62	3	,	,	PUNCT
admet-837	62	4	three	three	NUM
admet-837	62	5	additional	additional	ADJ
admet-837	62	6	data	datum	NOUN
admet-837	62	7	sets	set	NOUN
admet-837	62	8	were	be	AUX
admet-837	62	9	used	use	VERB
admet-837	62	10	.	.	PUNCT
admet-837	63	1	set	set	VERB
admet-837	63	2	i	i	PRON
admet-837	63	3	and	and	CCONJ
admet-837	63	4	ii	ii	PROPN
admet-837	63	5	cover	cover	VERB
admet-837	63	6	100	100	NUM
admet-837	63	7	solvation	solvation	NOUN
admet-837	63	8	free	free	ADJ
admet-837	63	9	energy	energy	NOUN
admet-837	63	10	systems	system	NOUN
admet-837	63	11	for	for	ADP
admet-837	63	12	small	small	ADJ
admet-837	63	13	model	model	NOUN
admet-837	63	14	compounds	compound	NOUN
admet-837	63	15	respectively	respectively	ADV
admet-837	63	16	42	42	NUM
admet-837	63	17	solvation	solvation	NOUN
admet-837	63	18	free	free	ADJ
admet-837	63	19	energy	energy	NOUN
admet-837	63	20	systems	system	NOUN
admet-837	63	21	with	with	ADP
admet-837	63	22	solutes	solute	NOUN
admet-837	63	23	haloperidol	haloperidol	VERB
admet-837	63	24	,	,	PUNCT
admet-837	63	25	phenacetin	phenacetin	NOUN
admet-837	63	26	,	,	PUNCT
admet-837	63	27	temazepam	temazepam	NOUN
admet-837	63	28	and	and	CCONJ
admet-837	63	29	trimethoprim	trimethoprim	NOUN
admet-837	63	30	.	.	PUNCT
admet-837	64	1	for	for	ADP
admet-837	64	2	the	the	DET
admet-837	64	3	latter	latter	ADJ
admet-837	64	4	,	,	PUNCT
admet-837	64	5	relative	relative	ADJ
admet-837	64	6	solubilities	solubility	NOUN
admet-837	64	7	were	be	AUX
admet-837	64	8	calculated	calculate	VERB
admet-837	64	9	according	accord	VERB
admet-837	64	10	to	to	ADP
admet-837	64	11	eq	eq	PROPN
admet-837	64	12	.	.	PUNCT
admet-837	65	1	(	(	PUNCT
admet-837	65	2	1	1	NUM
admet-837	65	3	)	)	PUNCT
admet-837	65	4	and	and	CCONJ
admet-837	65	5	compared	compare	VERB
admet-837	65	6	to	to	ADP
admet-837	65	7	experimental	experimental	ADJ
admet-837	65	8	relative	relative	ADJ
admet-837	65	9	solubility	solubility	NOUN
admet-837	65	10	data	datum	NOUN
admet-837	65	11	.	.	PUNCT
admet-837	66	1	in	in	ADP
admet-837	66	2	validation	validation	NOUN
admet-837	66	3	data	datum	NOUN
admet-837	66	4	set	set	VERB
admet-837	66	5	iii	iii	PROPN
admet-837	66	6	,	,	PUNCT
admet-837	66	7	100	100	NUM
admet-837	66	8	liquid	liquid	ADJ
admet-837	66	9	densities	density	NOUN
admet-837	66	10	of	of	ADP
admet-837	66	11	binary	binary	ADJ
admet-837	66	12	mixtures	mixture	NOUN
admet-837	66	13	were	be	AUX
admet-837	66	14	considered	consider	VERB
admet-837	66	15	.	.	PUNCT
admet-837	67	1	none	none	NOUN
admet-837	67	2	of	of	ADP
admet-837	67	3	the	the	DET
admet-837	67	4	validation	validation	NOUN
admet-837	67	5	systems	system	NOUN
admet-837	67	6	were	be	AUX
admet-837	67	7	included	include	VERB
admet-837	67	8	in	in	ADP
admet-837	67	9	the	the	DET
admet-837	67	10	refitting	refit	VERB
admet-837	67	11	process	process	NOUN
admet-837	67	12	.	.	PUNCT
admet-837	68	1	the	the	DET
admet-837	68	2	various	various	ADJ
admet-837	68	3	data	data	NOUN
admet-837	68	4	sets	set	NOUN
admet-837	68	5	are	be	AUX
admet-837	68	6	summarized	summarize	VERB
admet-837	68	7	in	in	ADP
admet-837	68	8	table	table	NOUN
admet-837	68	9	2	2	NUM
admet-837	68	10	.	.	PUNCT
admet-837	68	11	table	table	NOUN
admet-837	68	12	2	2	NUM
admet-837	68	13	.	.	PUNCT
admet-837	68	14	data	datum	NOUN
admet-837	68	15	sets	set	NOUN
admet-837	68	16	used	use	VERB
admet-837	68	17	for	for	ADP
admet-837	68	18	fitting	fitting	ADJ
admet-837	68	19	respectively	respectively	ADV
admet-837	68	20	validating	validate	VERB
admet-837	68	21	new	new	ADJ
admet-837	68	22	lennard	lennard	PROPN
admet-837	68	23	-	-	PUNCT
admet-837	68	24	jones	jones	PROPN
admet-837	68	25	parameters	parameter	NOUN
admet-837	68	26	.	.	PUNCT
admet-837	69	1	data	datum	NOUN
admet-837	69	2	set	set	VERB
admet-837	69	3	content	content	NOUN
admet-837	69	4	refitting	refit	VERB
admet-837	69	5	357	357	NUM
admet-837	69	6	δgsolv	δgsolv	ADJ
admet-837	69	7	-	-	PUNCT
admet-837	69	8	systems	system	NOUN
admet-837	69	9	:	:	PUNCT
admet-837	69	10	112	112	NUM
admet-837	69	11	solute	solute	NOUN
admet-837	69	12	/	/	SYM
admet-837	69	13	37	37	NUM
admet-837	69	14	solvent	solvent	NOUN
admet-837	69	15	compounds	compound	VERB
admet-837	69	16	384	384	NUM
admet-837	69	17	ρ	ρ	NOUN
admet-837	69	18	-	-	PUNCT
admet-837	69	19	systems	system	NOUN
admet-837	69	20	:	:	PUNCT
admet-837	69	21	78	78	NUM
admet-837	69	22	compounds	compound	NOUN
admet-837	69	23	,	,	PUNCT
admet-837	69	24	δt	δt	X
admet-837	69	25	=	=	SYM
admet-837	69	26	(	(	PUNCT
admet-837	69	27	183.15	183.15	NUM
admet-837	69	28	…	…	PUNCT
admet-837	69	29	478.15	478.15	NUM
admet-837	69	30	)	)	PUNCT
admet-837	70	1	k	k	NOUN
admet-837	70	2	validation	validation	NOUN
admet-837	70	3	i	i	PRON
admet-837	70	4	100	100	NUM
admet-837	70	5	δgsolv	δgsolv	ADJ
admet-837	70	6	-	-	PUNCT
admet-837	70	7	systems	system	NOUN
admet-837	70	8	:	:	PUNCT
admet-837	70	9	59	59	NUM
admet-837	70	10	solute	solute	NOUN
admet-837	70	11	/	/	SYM
admet-837	70	12	34	34	NUM
admet-837	70	13	solvent	solvent	NOUN
admet-837	70	14	compounds	compound	VERB
admet-837	70	15	validation	validation	PROPN
admet-837	70	16	ii	ii	PROPN
admet-837	70	17	42	42	NUM
admet-837	70	18	δgsolv	δgsolv	ADJ
admet-837	70	19	-	-	PUNCT
admet-837	70	20	systems	system	NOUN
admet-837	70	21	:	:	PUNCT
admet-837	70	22	4	4	NUM
admet-837	70	23	solute	solute	VERB
admet-837	70	24	/	/	SYM
admet-837	70	25	23	23	NUM
admet-837	70	26	solvent	solvent	NOUN
admet-837	70	27	compounds	compound	VERB
admet-837	70	28	validation	validation	NOUN
admet-837	70	29	iii	iii	NUM
admet-837	70	30	100	100	NUM
admet-837	70	31	ρ	ρ	NUM
admet-837	70	32	-	-	PUNCT
admet-837	70	33	systems	system	NOUN
admet-837	70	34	of	of	ADP
admet-837	70	35	binary	binary	ADJ
admet-837	70	36	mixtures	mixture	NOUN
admet-837	70	37	:	:	PUNCT
admet-837	70	38	72	72	NUM
admet-837	70	39	compounds	compound	NOUN
admet-837	70	40	,	,	PUNCT
admet-837	70	41	δt	δt	X
admet-837	70	42	=	=	SYM
admet-837	70	43	(	(	PUNCT
admet-837	70	44	183.15	183.15	NUM
admet-837	70	45	…	…	PUNCT
admet-837	70	46	383.15	383.15	NUM
admet-837	70	47	)	)	PUNCT
admet-837	70	48	k	k	PROPN
admet-837	70	49	admet	admet	PROPN
admet-837	70	50	&	&	CCONJ
admet-837	70	51	dmpk	dmpk	PROPN
admet-837	70	52	8(3	8(3	NUM
admet-837	70	53	)	)	PUNCT
admet-837	70	54	(	(	PUNCT
admet-837	70	55	2020	2020	NUM
admet-837	70	56	)	)	PUNCT
admet-837	70	57	274	274	NUM
admet-837	70	58	-	-	SYM
admet-837	70	59	296	296	NUM
admet-837	70	60	gaff	gaff	NOUN
admet-837	70	61	/	/	SYM
admet-837	70	62	ipolq	ipolq	NOUN
admet-837	70	63	-	-	PUNCT
admet-837	70	64	mod+lj	mod+lj	NOUN
admet-837	70	65	-	-	NOUN
admet-837	70	66	fit	fit	ADJ
admet-837	70	67	for	for	ADP
admet-837	70	68	solvation	solvation	NOUN
admet-837	70	69	free	free	ADJ
admet-837	70	70	energy	energy	NOUN
admet-837	70	71	predictions	prediction	NOUN
admet-837	70	72	doi	doi	NOUN
admet-837	70	73	:	:	PUNCT
admet-837	70	74	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	70	75	277	277	NUM
admet-837	70	76	all	all	DET
admet-837	70	77	data	datum	NOUN
admet-837	70	78	sets	set	NOUN
admet-837	70	79	except	except	SCONJ
admet-837	70	80	for	for	ADP
admet-837	70	81	validation	validation	NOUN
admet-837	70	82	ii	ii	NOUN
admet-837	70	83	include	include	VERB
admet-837	70	84	water	water	NOUN
admet-837	70	85	as	as	ADP
admet-837	70	86	solvent	solvent	NOUN
admet-837	70	87	compound	compound	NOUN
admet-837	70	88	.	.	PUNCT
admet-837	71	1	new	new	ADJ
admet-837	71	2	parameters	parameter	NOUN
admet-837	71	3	for	for	ADP
admet-837	71	4	solutes	solute	NOUN
admet-837	71	5	dissolved	dissolve	VERB
admet-837	71	6	in	in	ADP
admet-837	71	7	water	water	NOUN
admet-837	71	8	were	be	AUX
admet-837	71	9	derived	derive	VERB
admet-837	71	10	and	and	CCONJ
admet-837	71	11	tested	test	VERB
admet-837	71	12	both	both	PRON
admet-837	71	13	for	for	ADP
admet-837	71	14	the	the	DET
admet-837	71	15	tip3p	tip3p	PROPN
admet-837	72	1	[	[	X
admet-837	72	2	35	35	NUM
admet-837	72	3	]	]	PUNCT
admet-837	72	4	,	,	PUNCT
admet-837	72	5	as	as	ADV
admet-837	72	6	well	well	ADV
admet-837	72	7	as	as	ADP
admet-837	72	8	for	for	ADP
admet-837	72	9	the	the	DET
admet-837	72	10	tip4p/2005	tip4p/2005	PROPN
admet-837	72	11	[	[	X
admet-837	72	12	36	36	NUM
admet-837	72	13	]	]	PUNCT
admet-837	72	14	water	water	NOUN
admet-837	72	15	models	model	NOUN
admet-837	72	16	.	.	PUNCT
admet-837	73	1	while	while	SCONJ
admet-837	73	2	tip4p/2005	tip4p/2005	PROPN
admet-837	73	3	is	be	AUX
admet-837	73	4	considered	consider	VERB
admet-837	73	5	to	to	PART
admet-837	73	6	be	be	AUX
admet-837	73	7	a	a	DET
admet-837	73	8	multi	multi	ADJ
admet-837	73	9	-	-	ADJ
admet-837	73	10	purpose	purpose	ADJ
admet-837	73	11	model	model	NOUN
admet-837	73	12	for	for	ADP
admet-837	73	13	the	the	DET
admet-837	73	14	description	description	NOUN
admet-837	73	15	of	of	ADP
admet-837	73	16	liquid	liquid	ADJ
admet-837	73	17	water	water	NOUN
admet-837	73	18	,	,	PUNCT
admet-837	73	19	default	default	NOUN
admet-837	73	20	gaff	gaff	NOUN
admet-837	73	21	parameters	parameter	NOUN
admet-837	73	22	were	be	AUX
admet-837	73	23	derived	derive	VERB
admet-837	73	24	using	use	VERB
admet-837	73	25	tip3p	tip3p	PROPN
admet-837	73	26	.	.	PUNCT
admet-837	74	1	as	as	SCONJ
admet-837	74	2	the	the	DET
admet-837	74	3	lennard	lennard	PROPN
admet-837	74	4	-	-	PUNCT
admet-837	74	5	jones	jones	PROPN
admet-837	74	6	parameters	parameter	NOUN
admet-837	74	7	for	for	ADP
admet-837	74	8	the	the	DET
admet-837	74	9	water	water	NOUN
admet-837	74	10	models	model	NOUN
admet-837	74	11	themselves	themselves	PRON
admet-837	74	12	were	be	AUX
admet-837	74	13	unaltered	unaltered	ADJ
admet-837	74	14	,	,	PUNCT
admet-837	74	15	adaptable	adaptable	ADJ
admet-837	74	16	interaction	interaction	NOUN
admet-837	74	17	parameters	parameter	NOUN
admet-837	74	18	ξij	ξij	VERB
admet-837	74	19	and	and	CCONJ
admet-837	74	20	ζij	ζij	NOUN
admet-837	74	21	were	be	AUX
admet-837	74	22	used	use	VERB
admet-837	74	23	in	in	ADP
admet-837	74	24	the	the	DET
admet-837	74	25	lorentz	lorentz	NOUN
admet-837	74	26	-	-	PUNCT
admet-837	74	27	berthelot	berthelot	NOUN
admet-837	74	28	combining	combine	VERB
admet-837	74	29	rules	rule	NOUN
admet-837	74	30	,	,	PUNCT
admet-837	74	31	i.e.	i.e.	X
admet-837	74	32	εij	εij	NOUN
admet-837	74	33	=	=	SYM
admet-837	74	34	(	(	PUNCT
admet-837	74	35	1	1	NUM
admet-837	74	36	+	+	NUM
admet-837	74	37	ξij	ξij	NOUN
admet-837	74	38	)	)	PUNCT
admet-837	75	1	∙	∙	PROPN
admet-837	75	2	√εii	√εii	VERB
admet-837	75	3	∙	∙	PROPN
admet-837	75	4	εjj	εjj	NOUN
admet-837	75	5	,	,	PUNCT
admet-837	75	6	(	(	PUNCT
admet-837	75	7	3	3	NUM
admet-837	75	8	)	)	PUNCT
admet-837	75	9	and	and	CCONJ
admet-837	75	10			NOUN
admet-837	75	11			PROPN
admet-837	75	12	ii	ii	NOUN
admet-837	75	13	jj	jj	X
admet-837	75	14	ij	ij	INTJ
admet-837	75	15	ij	ij	INTJ
admet-837	75	16	        	        	SPACE
admet-837	75	17	1	1	NUM
admet-837	75	18	       	       	SPACE
admet-837	75	19	2	2	NUM
admet-837	75	20			X
admet-837	75	21			X
admet-837	75	22			X
admet-837	75	23			NOUN
admet-837	75	24			PROPN
admet-837	75	25			PROPN
admet-837	75	26			PUNCT
admet-837	75	27	.	.	PUNCT
admet-837	76	1	(	(	PUNCT
admet-837	76	2	4	4	X
admet-837	76	3	)	)	PUNCT
admet-837	76	4	index	index	NOUN
admet-837	76	5	i	i	PRON
admet-837	76	6	refers	refer	VERB
admet-837	76	7	to	to	ADP
admet-837	76	8	the	the	DET
admet-837	76	9	atom	atom	NOUN
admet-837	76	10	type	type	NOUN
admet-837	76	11	of	of	ADP
admet-837	76	12	interest	interest	NOUN
admet-837	76	13	,	,	PUNCT
admet-837	76	14	while	while	SCONJ
admet-837	76	15	index	index	NOUN
admet-837	76	16	j	j	PROPN
admet-837	76	17	represents	represent	VERB
admet-837	76	18	the	the	DET
admet-837	76	19	oxygen	oxygen	NOUN
admet-837	76	20	atom	atom	NOUN
admet-837	76	21	type	type	NOUN
admet-837	76	22	of	of	ADP
admet-837	76	23	the	the	DET
admet-837	76	24	corresponding	corresponding	ADJ
admet-837	76	25	water	water	NOUN
admet-837	76	26	model	model	NOUN
admet-837	76	27	.	.	PUNCT
admet-837	77	1	hydrogen	hydrogen	NOUN
admet-837	77	2	atom	atom	NOUN
admet-837	77	3	types	type	NOUN
admet-837	77	4	for	for	ADP
admet-837	77	5	both	both	DET
admet-837	77	6	water	water	NOUN
admet-837	77	7	models	model	NOUN
admet-837	77	8	do	do	AUX
admet-837	77	9	not	not	PART
admet-837	77	10	participate	participate	VERB
admet-837	77	11	in	in	ADP
admet-837	77	12	lennardjones	lennardjone	VERB
admet-837	77	13	interactions	interaction	NOUN
admet-837	77	14	.	.	PUNCT
admet-837	78	1	for	for	ADP
admet-837	78	2	all	all	PRON
admet-837	78	3	but	but	SCONJ
admet-837	78	4	the	the	DET
admet-837	78	5	water	water	NOUN
admet-837	78	6	interactions	interaction	NOUN
admet-837	78	7	,	,	PUNCT
admet-837	78	8	parameters	parameter	NOUN
admet-837	78	9	ξij	ξij	VERB
admet-837	78	10	and	and	CCONJ
admet-837	78	11	ζij	ζij	NOUN
admet-837	78	12	were	be	AUX
admet-837	78	13	set	set	VERB
admet-837	78	14	to	to	ADP
admet-837	78	15	zero	zero	NUM
admet-837	78	16	.	.	PUNCT
admet-837	79	1	our	our	PRON
admet-837	79	2	main	main	ADJ
admet-837	79	3	aim	aim	NOUN
admet-837	79	4	in	in	ADP
admet-837	79	5	the	the	DET
admet-837	79	6	composition	composition	NOUN
admet-837	79	7	of	of	ADP
admet-837	79	8	the	the	DET
admet-837	79	9	data	data	NOUN
admet-837	79	10	sets	set	NOUN
admet-837	79	11	was	be	AUX
admet-837	79	12	to	to	PART
admet-837	79	13	consider	consider	VERB
admet-837	79	14	both	both	PRON
admet-837	79	15	,	,	PUNCT
admet-837	79	16	diverse	diverse	ADJ
admet-837	79	17	compound	compound	NOUN
admet-837	79	18	pairs	pair	NOUN
admet-837	79	19	and	and	CCONJ
admet-837	79	20	a	a	DET
admet-837	79	21	broad	broad	ADJ
admet-837	79	22	temperature	temperature	NOUN
admet-837	79	23	range	range	NOUN
admet-837	79	24	for	for	ADP
admet-837	79	25	the	the	DET
admet-837	79	26	density	density	NOUN
admet-837	79	27	calculations	calculation	NOUN
admet-837	79	28	.	.	PUNCT
admet-837	80	1	all	all	DET
admet-837	80	2	simulation	simulation	NOUN
admet-837	80	3	results	result	NOUN
admet-837	80	4	are	be	AUX
admet-837	80	5	given	give	VERB
admet-837	80	6	as	as	ADP
admet-837	80	7	numerical	numerical	ADJ
admet-837	80	8	values	value	NOUN
admet-837	80	9	in	in	ADP
admet-837	80	10	the	the	DET
admet-837	80	11	supporting	support	VERB
admet-837	80	12	information	information	NOUN
admet-837	80	13	.	.	PUNCT
admet-837	81	1	molecular	molecular	ADJ
admet-837	81	2	models	model	NOUN
admet-837	81	3	the	the	DET
admet-837	81	4	adaptation	adaptation	NOUN
admet-837	81	5	of	of	ADP
admet-837	81	6	lennard	lennard	PROPN
admet-837	81	7	-	-	PUNCT
admet-837	81	8	jones	jones	PROPN
admet-837	81	9	parameters	parameter	NOUN
admet-837	81	10	is	be	AUX
admet-837	81	11	based	base	VERB
admet-837	81	12	on	on	ADP
admet-837	81	13	gaff	gaff	PROPN
admet-837	81	14	version	version	PROPN
admet-837	81	15	1.8	1.8	NUM
admet-837	81	16	.	.	PUNCT
admet-837	82	1	molecule	molecule	NOUN
admet-837	82	2	topologies	topology	NOUN
admet-837	82	3	were	be	AUX
admet-837	82	4	generated	generate	VERB
admet-837	82	5	using	use	VERB
admet-837	82	6	antechamber	antechamber	NOUN
admet-837	83	1	[	[	X
admet-837	83	2	37	37	NUM
admet-837	83	3	]	]	PUNCT
admet-837	83	4	from	from	ADP
admet-837	83	5	ambertools18	ambertools18	NOUN
admet-837	84	1	[	[	X
admet-837	84	2	38	38	NUM
admet-837	84	3	]	]	PUNCT
admet-837	84	4	,	,	PUNCT
admet-837	84	5	followed	follow	VERB
admet-837	84	6	by	by	ADP
admet-837	84	7	the	the	DET
admet-837	84	8	transfer	transfer	NOUN
admet-837	84	9	into	into	ADP
admet-837	84	10	the	the	DET
admet-837	84	11	gromacs	gromacs	NOUN
admet-837	84	12	[	[	X
admet-837	84	13	39–45	39–45	NUM
admet-837	84	14	]	]	PUNCT
admet-837	84	15	format	format	NOUN
admet-837	84	16	using	use	VERB
admet-837	84	17	acpype	acpype	NOUN
admet-837	84	18	[	[	X
admet-837	84	19	46	46	NUM
admet-837	84	20	]	]	PUNCT
admet-837	84	21	.	.	PUNCT
admet-837	85	1	for	for	ADP
admet-837	85	2	comparison	comparison	NOUN
admet-837	85	3	,	,	PUNCT
admet-837	85	4	we	we	PRON
admet-837	85	5	performed	perform	VERB
admet-837	85	6	all	all	DET
admet-837	85	7	simulations	simulation	NOUN
admet-837	85	8	with	with	ADP
admet-837	85	9	default	default	NOUN
admet-837	85	10	gaff	gaff	NOUN
admet-837	85	11	parameters	parameter	NOUN
admet-837	85	12	using	use	VERB
admet-837	85	13	resp	resp	NOUN
admet-837	85	14	[	[	X
admet-837	85	15	33	33	NUM
admet-837	85	16	]	]	PUNCT
admet-837	85	17	partial	partial	ADJ
admet-837	85	18	charges	charge	NOUN
admet-837	85	19	(	(	PUNCT
admet-837	85	20	gaff	gaff	NOUN
admet-837	85	21	/	/	SYM
admet-837	85	22	resp	resp	NOUN
admet-837	85	23	)	)	PUNCT
admet-837	85	24	,	,	PUNCT
admet-837	85	25	while	while	SCONJ
admet-837	85	26	the	the	DET
admet-837	85	27	new	new	ADJ
admet-837	85	28	lennard	lennard	PROPN
admet-837	85	29	-	-	PUNCT
admet-837	85	30	jones	jones	PROPN
admet-837	85	31	parameters	parameter	NOUN
admet-837	85	32	were	be	AUX
admet-837	85	33	specifically	specifically	ADV
admet-837	85	34	derived	derive	VERB
admet-837	85	35	for	for	ADP
admet-837	85	36	the	the	DET
admet-837	85	37	ipolq	ipolq	ADJ
admet-837	85	38	-	-	PUNCT
admet-837	85	39	mod	mod	NOUN
admet-837	85	40	method	method	NOUN
admet-837	85	41	(	(	PUNCT
admet-837	85	42	gaff	gaff	NOUN
admet-837	85	43	/	/	SYM
admet-837	85	44	ipolq	ipolq	NOUN
admet-837	85	45	-	-	PUNCT
admet-837	85	46	mod+lj	mod+lj	NOUN
admet-837	85	47	-	-	NOUN
admet-837	85	48	fit	fit	ADJ
admet-837	85	49	)	)	PUNCT
admet-837	85	50	.	.	PUNCT
admet-837	86	1	for	for	ADP
admet-837	86	2	the	the	DET
admet-837	86	3	fitting	fitting	ADJ
admet-837	86	4	as	as	ADV
admet-837	86	5	well	well	ADV
admet-837	86	6	as	as	ADP
admet-837	86	7	the	the	DET
admet-837	86	8	validation	validation	NOUN
admet-837	86	9	sets	set	VERB
admet-837	86	10	i	i	PRON
admet-837	86	11	and	and	CCONJ
admet-837	86	12	iii	iii	NOUN
admet-837	86	13	,	,	PUNCT
admet-837	86	14	we	we	PRON
admet-837	86	15	also	also	ADV
admet-837	86	16	considered	consider	VERB
admet-837	86	17	ipolq	ipolq	ADJ
admet-837	86	18	-	-	PUNCT
admet-837	86	19	mod	mod	NOUN
admet-837	86	20	charges	charge	NOUN
admet-837	86	21	with	with	ADP
admet-837	86	22	default	default	NOUN
admet-837	86	23	gaff	gaff	NOUN
admet-837	86	24	parameters	parameter	NOUN
admet-837	86	25	(	(	PUNCT
admet-837	86	26	gaff	gaff	NOUN
admet-837	86	27	/	/	SYM
admet-837	86	28	ipolqmod	ipolqmod	NOUN
admet-837	86	29	)	)	PUNCT
admet-837	86	30	for	for	ADP
admet-837	86	31	the	the	DET
admet-837	86	32	sake	sake	NOUN
admet-837	86	33	of	of	ADP
admet-837	86	34	comparison	comparison	NOUN
admet-837	86	35	.	.	PUNCT
admet-837	87	1	partial	partial	ADJ
admet-837	87	2	charges	charge	NOUN
admet-837	87	3	were	be	AUX
admet-837	87	4	calculated	calculate	VERB
admet-837	87	5	using	use	VERB
admet-837	87	6	ab	ab	PROPN
admet-837	87	7	initio	initio	NOUN
admet-837	87	8	simulations	simulation	NOUN
admet-837	87	9	in	in	ADP
admet-837	87	10	gaussian09	gaussian09	NOUN
admet-837	88	1	[	[	X
admet-837	88	2	47	47	NUM
admet-837	88	3	]	]	PUNCT
admet-837	88	4	.	.	PUNCT
admet-837	89	1	therefore	therefore	ADV
admet-837	89	2	,	,	PUNCT
admet-837	89	3	an	an	DET
admet-837	89	4	energy	energy	NOUN
admet-837	89	5	optimization	optimization	NOUN
admet-837	89	6	was	be	AUX
admet-837	89	7	performed	perform	VERB
admet-837	89	8	for	for	ADP
admet-837	89	9	each	each	DET
admet-837	89	10	system	system	NOUN
admet-837	89	11	at	at	ADP
admet-837	89	12	the	the	DET
admet-837	89	13	hf/6	hf/6	NOUN
admet-837	89	14	-	-	PUNCT
admet-837	89	15	31	31	NUM
admet-837	89	16	g	g	NOUN
admet-837	89	17	*	*	PUNCT
admet-837	90	1	[	[	X
admet-837	90	2	48–58	48–58	X
admet-837	90	3	]	]	X
admet-837	90	4	level	level	NOUN
admet-837	90	5	of	of	ADP
admet-837	90	6	theory	theory	NOUN
admet-837	90	7	prior	prior	ADV
admet-837	90	8	to	to	ADP
admet-837	90	9	the	the	DET
admet-837	90	10	partial	partial	ADJ
admet-837	90	11	charge	charge	NOUN
admet-837	90	12	calculation	calculation	NOUN
admet-837	90	13	.	.	PUNCT
admet-837	91	1	for	for	ADP
admet-837	91	2	gaff	gaff	NOUN
admet-837	91	3	/	/	SYM
admet-837	91	4	resp	resp	NOUN
admet-837	91	5	,	,	PUNCT
admet-837	91	6	the	the	DET
admet-837	91	7	electrostatic	electrostatic	ADJ
admet-837	91	8	potential	potential	NOUN
admet-837	91	9	(	(	PUNCT
admet-837	91	10	esp	esp	ADV
admet-837	91	11	)	)	PUNCT
admet-837	91	12	was	be	AUX
admet-837	91	13	calculated	calculate	VERB
admet-837	91	14	at	at	ADP
admet-837	91	15	hf/6	hf/6	NOUN
admet-837	91	16	-	-	PUNCT
admet-837	91	17	31	31	NUM
admet-837	91	18	g	g	NOUN
admet-837	91	19	*	*	PUNCT
admet-837	91	20	,	,	PUNCT
admet-837	91	21	and	and	CCONJ
admet-837	91	22	partial	partial	ADJ
admet-837	91	23	charges	charge	NOUN
admet-837	91	24	were	be	AUX
admet-837	91	25	fitted	fit	VERB
admet-837	91	26	according	accord	VERB
admet-837	91	27	to	to	ADP
admet-837	91	28	the	the	DET
admet-837	91	29	two	two	NUM
admet-837	91	30	-	-	PUNCT
admet-837	91	31	stage	stage	NOUN
admet-837	91	32	restrained	restrain	VERB
admet-837	91	33	electrostatic	electrostatic	ADJ
admet-837	91	34	potential	potential	NOUN
admet-837	91	35	(	(	PUNCT
admet-837	91	36	resp	resp	NOUN
admet-837	91	37	)	)	PUNCT
admet-837	92	1	[	[	X
admet-837	92	2	33	33	NUM
admet-837	92	3	]	]	PUNCT
admet-837	92	4	to	to	PART
admet-837	92	5	match	match	VERB
admet-837	92	6	the	the	DET
admet-837	92	7	esp	esp	NOUN
admet-837	92	8	.	.	PUNCT
admet-837	93	1	however	however	ADV
admet-837	93	2	,	,	PUNCT
admet-837	93	3	this	this	DET
admet-837	93	4	approach	approach	NOUN
admet-837	93	5	can	can	AUX
admet-837	93	6	not	not	PART
admet-837	93	7	be	be	AUX
admet-837	93	8	applied	apply	VERB
admet-837	93	9	to	to	ADP
admet-837	93	10	compounds	compound	NOUN
admet-837	93	11	with	with	ADP
admet-837	93	12	bonded	bond	VERB
admet-837	93	13	iodine	iodine	NOUN
admet-837	93	14	,	,	PUNCT
admet-837	93	15	as	as	SCONJ
admet-837	93	16	this	this	DET
admet-837	93	17	element	element	NOUN
admet-837	93	18	is	be	AUX
admet-837	93	19	not	not	PART
admet-837	93	20	included	include	VERB
admet-837	93	21	in	in	ADP
admet-837	93	22	the	the	DET
admet-837	93	23	6	6	NUM
admet-837	93	24	-	-	SYM
admet-837	93	25	31	31	NUM
admet-837	93	26	g	g	NOUN
admet-837	93	27	*	*	NOUN
admet-837	93	28	basis	basis	NOUN
admet-837	93	29	set	set	NOUN
admet-837	93	30	.	.	PUNCT
admet-837	94	1	although	although	SCONJ
admet-837	94	2	gaff	gaff	NOUN
admet-837	94	3	should	should	AUX
admet-837	94	4	be	be	AUX
admet-837	94	5	compatible	compatible	ADJ
admet-837	94	6	with	with	ADP
admet-837	94	7	partial	partial	ADJ
admet-837	94	8	charges	charge	NOUN
admet-837	94	9	derived	derive	VERB
admet-837	94	10	by	by	ADP
admet-837	94	11	the	the	DET
admet-837	94	12	semi	semi	ADJ
admet-837	94	13	-	-	ADJ
admet-837	94	14	empirically	empirically	ADV
admet-837	94	15	am1	am1	PROPN
admet-837	94	16	-	-	PUNCT
admet-837	94	17	bcc	bcc	PROPN
admet-837	94	18	[	[	X
admet-837	94	19	59,60	59,60	NUM
admet-837	94	20	]	]	X
admet-837	94	21	method	method	NOUN
admet-837	94	22	,	,	PUNCT
admet-837	94	23	muddana	muddana	PROPN
admet-837	94	24	et	et	PROPN
admet-837	94	25	al	al	PROPN
admet-837	94	26	.	.	PUNCT
admet-837	95	1	[	[	X
admet-837	95	2	11	11	NUM
admet-837	95	3	]	]	PUNCT
admet-837	95	4	highlighted	highlight	VERB
admet-837	95	5	that	that	SCONJ
admet-837	95	6	results	result	VERB
admet-837	95	7	for	for	ADP
admet-837	95	8	δgsolv	δgsolv	NOUN
admet-837	95	9	obtained	obtain	VERB
admet-837	95	10	by	by	ADP
admet-837	95	11	using	use	VERB
admet-837	95	12	resp	resp	NOUN
admet-837	95	13	and	and	CCONJ
admet-837	95	14	am1	am1	PROPN
admet-837	95	15	-	-	PUNCT
admet-837	95	16	bcc	bcc	PROPN
admet-837	95	17	partial	partial	ADJ
admet-837	95	18	charges	charge	NOUN
admet-837	95	19	may	may	AUX
admet-837	95	20	differ	differ	VERB
admet-837	95	21	by	by	ADP
admet-837	95	22	several	several	ADJ
admet-837	95	23	kj	kj	PROPN
admet-837	95	24	/	/	SYM
admet-837	95	25	mol	mol	PROPN
admet-837	95	26	.	.	PUNCT
admet-837	96	1	therefore	therefore	ADV
admet-837	96	2	,	,	PUNCT
admet-837	96	3	i.e.	i.e.	X
admet-837	96	4	for	for	ADP
admet-837	96	5	the	the	DET
admet-837	96	6	sake	sake	NOUN
admet-837	96	7	of	of	ADP
admet-837	96	8	consistency	consistency	NOUN
admet-837	96	9	,	,	PUNCT
admet-837	96	10	no	no	DET
admet-837	96	11	am1	am1	PROPN
admet-837	96	12	-	-	PUNCT
admet-837	96	13	bcc	bcc	PROPN
admet-837	96	14	charges	charge	NOUN
admet-837	96	15	were	be	AUX
admet-837	96	16	applied	apply	VERB
admet-837	96	17	,	,	PUNCT
admet-837	96	18	and	and	CCONJ
admet-837	96	19	systems	system	NOUN
admet-837	96	20	including	include	VERB
admet-837	96	21	iodine	iodine	NOUN
admet-837	96	22	were	be	AUX
admet-837	96	23	dismissed	dismiss	VERB
admet-837	96	24	from	from	ADP
admet-837	96	25	simulations	simulation	NOUN
admet-837	96	26	using	use	VERB
admet-837	96	27	gaff	gaff	NOUN
admet-837	96	28	/	/	SYM
admet-837	96	29	resp	resp	NOUN
admet-837	96	30	.	.	PUNCT
admet-837	97	1	for	for	ADP
admet-837	97	2	deriving	derive	VERB
admet-837	97	3	the	the	DET
admet-837	97	4	ipolq	ipolq	ADJ
admet-837	97	5	-	-	PUNCT
admet-837	97	6	mod	mod	NOUN
admet-837	97	7	partial	partial	ADJ
admet-837	97	8	charges	charge	NOUN
admet-837	97	9	,	,	PUNCT
admet-837	97	10	the	the	DET
admet-837	97	11	mp2	mp2	PROPN
admet-837	97	12	/	/	SYM
admet-837	97	13	aug	aug	PROPN
admet-837	97	14	-	-	PUNCT
admet-837	97	15	cc	cc	NOUN
admet-837	97	16	-	-	NOUN
admet-837	97	17	pvdz	pvdz	NOUN
admet-837	97	18	[	[	X
admet-837	97	19	61–70	61–70	NOUN
admet-837	97	20	]	]	SYM
admet-837	97	21	level	level	NOUN
admet-837	97	22	of	of	ADP
admet-837	97	23	theory	theory	NOUN
admet-837	97	24	was	be	AUX
admet-837	97	25	used	use	VERB
admet-837	97	26	for	for	ADP
admet-837	97	27	all	all	DET
admet-837	97	28	esp	esp	ADJ
admet-837	97	29	calculations	calculation	NOUN
admet-837	97	30	as	as	SCONJ
admet-837	97	31	initially	initially	ADV
admet-837	97	32	proposed	propose	VERB
admet-837	97	33	by	by	ADP
admet-837	97	34	muddana	muddana	PROPN
admet-837	97	35	et	et	PROPN
admet-837	97	36	al	al	PROPN
admet-837	97	37	.	.	PUNCT
admet-837	98	1	[	[	X
admet-837	98	2	11	11	NUM
admet-837	98	3	]	]	PUNCT
admet-837	98	4	.	.	PUNCT
admet-837	99	1	for	for	ADP
admet-837	99	2	the	the	DET
admet-837	99	3	solutes	solute	NOUN
admet-837	99	4	in	in	ADP
admet-837	99	5	δgsolv	δgsolv	ADJ
admet-837	99	6	simulations	simulation	NOUN
admet-837	99	7	,	,	PUNCT
admet-837	99	8	two	two	NUM
admet-837	99	9	sets	set	NOUN
admet-837	99	10	of	of	ADP
admet-837	99	11	esp	esp	ADJ
admet-837	99	12	’s	’s	PART
admet-837	99	13	were	be	AUX
admet-837	99	14	calculated	calculate	VERB
admet-837	99	15	.	.	PUNCT
admet-837	100	1	one	one	NUM
admet-837	100	2	esp	esp	NOUN
admet-837	100	3	represents	represent	VERB
admet-837	100	4	the	the	DET
admet-837	100	5	condensed	condense	VERB
admet-837	100	6	phase	phase	NOUN
admet-837	100	7	by	by	ADP
admet-837	100	8	applying	apply	VERB
admet-837	100	9	a	a	DET
admet-837	100	10	polarizable	polarizable	ADJ
admet-837	100	11	continuum	continuum	ADJ
admet-837	100	12	model	model	NOUN
admet-837	100	13	[	[	X
admet-837	100	14	71	71	NUM
admet-837	100	15	]	]	PUNCT
admet-837	100	16	of	of	ADP
admet-837	100	17	the	the	DET
admet-837	100	18	solvent	solvent	NOUN
admet-837	100	19	(	(	PUNCT
admet-837	100	20	gaussian	gaussian	ADJ
admet-837	100	21	keyword	keyword	NOUN
admet-837	100	22	:	:	PUNCT
admet-837	100	23	scrf	scrf	NOUN
admet-837	100	24	=	=	NOUN
admet-837	100	25	pcm	pcm	NOUN
admet-837	100	26	)	)	PUNCT
admet-837	100	27	,	,	PUNCT
admet-837	100	28	while	while	SCONJ
admet-837	100	29	no	no	DET
admet-837	100	30	continuum	continuum	ADJ
admet-837	100	31	model	model	NOUN
admet-837	100	32	is	be	AUX
admet-837	100	33	applied	apply	VERB
admet-837	100	34	for	for	ADP
admet-837	100	35	the	the	DET
admet-837	100	36	representation	representation	NOUN
admet-837	100	37	of	of	ADP
admet-837	100	38	the	the	DET
admet-837	100	39	vacuum	vacuum	NOUN
admet-837	100	40	phase	phase	NOUN
admet-837	100	41	.	.	PUNCT
admet-837	101	1	partial	partial	ADJ
admet-837	101	2	charges	charge	NOUN
admet-837	101	3	from	from	ADP
admet-837	101	4	both	both	DET
admet-837	101	5	esp	esp	ADJ
admet-837	101	6	calculations	calculation	NOUN
admet-837	101	7	were	be	AUX
admet-837	101	8	derived	derive	VERB
admet-837	101	9	by	by	ADP
admet-837	101	10	resp	resp	NOUN
admet-837	101	11	fitting	fitting	ADJ
admet-837	101	12	.	.	PUNCT
admet-837	102	1	the	the	DET
admet-837	102	2	charge	charge	NOUN
admet-837	102	3	sets	set	NOUN
admet-837	102	4	were	be	AUX
admet-837	102	5	then	then	ADV
admet-837	102	6	averaged	average	VERB
admet-837	102	7	for	for	ADP
admet-837	102	8	an	an	DET
admet-837	102	9	implicit	implicit	ADJ
admet-837	102	10	representation	representation	NOUN
admet-837	102	11	of	of	ADP
admet-837	102	12	polarization	polarization	NOUN
admet-837	102	13	effects	effect	NOUN
admet-837	102	14	caused	cause	VERB
admet-837	102	15	by	by	ADP
admet-837	102	16	the	the	DET
admet-837	102	17	transition	transition	NOUN
admet-837	102	18	of	of	ADP
admet-837	102	19	the	the	DET
admet-837	102	20	solute	solute	NOUN
admet-837	102	21	from	from	ADP
admet-837	102	22	the	the	DET
admet-837	102	23	vacuum	vacuum	NOUN
admet-837	102	24	into	into	ADP
admet-837	102	25	the	the	DET
admet-837	102	26	solvent	solvent	ADJ
admet-837	102	27	phase	phase	NOUN
admet-837	102	28	.	.	PUNCT
admet-837	103	1	as	as	SCONJ
admet-837	103	2	free	free	ADJ
admet-837	103	3	energy	energy	NOUN
admet-837	103	4	simulations	simulation	NOUN
admet-837	103	5	describe	describe	VERB
admet-837	103	6	the	the	DET
admet-837	103	7	behavior	behavior	NOUN
admet-837	103	8	of	of	ADP
admet-837	103	9	the	the	DET
admet-837	103	10	solute	solute	NOUN
admet-837	103	11	in	in	ADP
admet-837	103	12	infinite	infinite	ADJ
admet-837	103	13	dilution	dilution	NOUN
admet-837	103	14	,	,	PUNCT
admet-837	103	15	charges	charge	NOUN
admet-837	103	16	for	for	ADP
admet-837	103	17	the	the	DET
admet-837	103	18	solvent	solvent	NOUN
admet-837	103	19	compounds	compound	NOUN
admet-837	103	20	were	be	AUX
admet-837	103	21	derived	derive	VERB
admet-837	103	22	in	in	ADP
admet-837	103	23	solvent	solvent	ADJ
admet-837	103	24	phase	phase	NOUN
admet-837	103	25	only	only	ADV
admet-837	103	26	.	.	PUNCT
admet-837	104	1	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	104	2	mecklenfeld	mecklenfeld	NOUN
admet-837	104	3	and	and	CCONJ
admet-837	104	4	raabe	raabe	PROPN
admet-837	104	5	admet	admet	PROPN
admet-837	104	6	&	&	CCONJ
admet-837	104	7	dmpk	dmpk	PROPN
admet-837	104	8	8(3	8(3	NUM
admet-837	104	9	)	)	PUNCT
admet-837	104	10	(	(	PUNCT
admet-837	104	11	2020	2020	NUM
admet-837	104	12	)	)	PUNCT
admet-837	104	13	274	274	NUM
admet-837	104	14	-	-	SYM
admet-837	104	15	296	296	NUM
admet-837	104	16	278	278	NUM
admet-837	104	17	for	for	ADP
admet-837	104	18	the	the	DET
admet-837	104	19	density	density	NOUN
admet-837	104	20	calculation	calculation	NOUN
admet-837	104	21	of	of	ADP
admet-837	104	22	a	a	DET
admet-837	104	23	binary	binary	ADJ
admet-837	104	24	mixture	mixture	NOUN
admet-837	104	25	with	with	ADP
admet-837	104	26	compounds	compound	NOUN
admet-837	104	27	a	a	PRON
admet-837	104	28	and	and	CCONJ
admet-837	104	29	b	b	NOUN
admet-837	104	30	,	,	PUNCT
admet-837	104	31	the	the	DET
admet-837	104	32	partial	partial	ADJ
admet-837	104	33	charge	charge	NOUN
admet-837	104	34	for	for	ADP
admet-837	104	35	an	an	DET
admet-837	104	36	atom	atom	NOUN
admet-837	104	37	i	i	PRON
admet-837	104	38	in	in	ADP
admet-837	104	39	compound	compound	NOUN
admet-837	104	40	a	a	DET
admet-837	104	41	qi	qi	NOUN
admet-837	104	42	a	a	PRON
admet-837	104	43	is	be	AUX
admet-837	104	44	calculated	calculate	VERB
admet-837	104	45	according	accord	VERB
admet-837	104	46	to	to	ADP
admet-837	104	47	eq	eq	PROPN
admet-837	104	48	.	.	PUNCT
admet-837	105	1	(	(	PUNCT
admet-837	105	2	5	5	NUM
admet-837	105	3	):	):	PUNCT
admet-837	105	4	qi	qi	PROPN
admet-837	105	5	a	a	PROPN
admet-837	105	6	=	=	X
admet-837	105	7	xa	xa	PROPN
admet-837	105	8	∙	∙	PROPN
admet-837	105	9	qi	qi	PROPN
admet-837	105	10	a	a	X
admet-837	105	11	,	,	PUNCT
admet-837	105	12	a	a	DET
admet-837	105	13	+	+	X
admet-837	105	14	(	(	PUNCT
admet-837	105	15	1	1	NUM
admet-837	105	16	xa	xa	NOUN
admet-837	105	17	)	)	PUNCT
admet-837	106	1	∙	∙	PROPN
admet-837	106	2	qi	qi	PROPN
admet-837	106	3	a	a	DET
admet-837	106	4	,	,	PUNCT
admet-837	106	5	b	b	NOUN
admet-837	106	6	,	,	PUNCT
admet-837	106	7	(	(	PUNCT
admet-837	106	8	5	5	NUM
admet-837	106	9	)	)	PUNCT
admet-837	106	10	whereas	whereas	SCONJ
admet-837	106	11	xa	xa	PROPN
admet-837	106	12	is	be	AUX
admet-837	106	13	the	the	DET
admet-837	106	14	mole	mole	ADJ
admet-837	106	15	fraction	fraction	NOUN
admet-837	106	16	of	of	ADP
admet-837	106	17	a	a	PRON
admet-837	106	18	in	in	ADP
admet-837	106	19	the	the	DET
admet-837	106	20	binary	binary	ADJ
admet-837	106	21	mixture	mixture	NOUN
admet-837	106	22	.	.	PUNCT
admet-837	107	1	expressions	expression	NOUN
admet-837	107	2	qi	qi	PROPN
admet-837	107	3	a	a	X
admet-837	107	4	,	,	PUNCT
admet-837	107	5	a	a	PRON
admet-837	107	6	and	and	CCONJ
admet-837	107	7	qi	qi	PROPN
admet-837	107	8	a	a	PRON
admet-837	107	9	,	,	PUNCT
admet-837	107	10	b	b	PROPN
admet-837	107	11	are	be	AUX
admet-837	107	12	the	the	DET
admet-837	107	13	partial	partial	ADJ
admet-837	107	14	charges	charge	NOUN
admet-837	107	15	for	for	ADP
admet-837	107	16	atom	atom	NOUN
admet-837	107	17	i	i	PRON
admet-837	107	18	in	in	ADP
admet-837	107	19	compound	compound	NOUN
admet-837	108	1	a	a	PRON
admet-837	108	2	considering	consider	VERB
admet-837	108	3	the	the	DET
admet-837	108	4	continuum	continuum	ADJ
admet-837	108	5	models	model	NOUN
admet-837	108	6	for	for	ADP
admet-837	108	7	compounds	compound	NOUN
admet-837	108	8	a	a	PRON
admet-837	108	9	and	and	CCONJ
admet-837	108	10	b	b	NOUN
admet-837	108	11	respectively	respectively	ADV
admet-837	108	12	.	.	PUNCT
admet-837	109	1	for	for	ADP
admet-837	109	2	compounds	compound	NOUN
admet-837	109	3	including	include	VERB
admet-837	109	4	the	the	DET
admet-837	109	5	element	element	NOUN
admet-837	109	6	iodine	iodine	NOUN
admet-837	109	7	,	,	PUNCT
admet-837	109	8	a	a	DET
admet-837	109	9	pseudopotential	pseudopotential	ADJ
admet-837	109	10	aug	aug	PROPN
admet-837	109	11	-	-	PUNCT
admet-837	109	12	cc	cc	NOUN
admet-837	109	13	-	-	ADJ
admet-837	109	14	pvdz	pvdz	ADJ
admet-837	109	15	basis	basis	NOUN
admet-837	109	16	set	set	NOUN
admet-837	109	17	[	[	X
admet-837	109	18	72,73	72,73	X
admet-837	109	19	]	]	PUNCT
admet-837	109	20	from	from	ADP
admet-837	109	21	the	the	DET
admet-837	109	22	emsl	emsl	PROPN
admet-837	109	23	basis	basis	NOUN
admet-837	109	24	set	set	VERB
admet-837	109	25	library	library	NOUN
admet-837	109	26	[	[	X
admet-837	109	27	74,75	74,75	NOUN
admet-837	109	28	]	]	PUNCT
admet-837	109	29	was	be	AUX
admet-837	109	30	employed	employ	VERB
admet-837	109	31	.	.	PUNCT
admet-837	110	1	objective	objective	ADJ
admet-837	110	2	approach	approach	NOUN
admet-837	110	3	and	and	CCONJ
admet-837	110	4	optimization	optimization	NOUN
admet-837	110	5	algorithms	algorithm	VERB
admet-837	110	6	the	the	DET
admet-837	110	7	adaptation	adaptation	NOUN
admet-837	110	8	of	of	ADP
admet-837	110	9	lennard	lennard	PROPN
admet-837	110	10	-	-	PUNCT
admet-837	110	11	jones	jones	PROPN
admet-837	110	12	parameters	parameter	NOUN
admet-837	110	13	has	have	AUX
admet-837	110	14	been	be	AUX
admet-837	110	15	widely	widely	ADV
admet-837	110	16	discussed	discuss	VERB
admet-837	110	17	[	[	X
admet-837	110	18	13,15,76,77	13,15,76,77	NUM
admet-837	110	19	]	]	PUNCT
admet-837	110	20	.	.	PUNCT
admet-837	111	1	in	in	ADP
admet-837	111	2	order	order	NOUN
admet-837	111	3	to	to	PART
admet-837	111	4	reduce	reduce	VERB
admet-837	111	5	the	the	DET
admet-837	111	6	complexity	complexity	NOUN
admet-837	111	7	of	of	ADP
admet-837	111	8	the	the	DET
admet-837	111	9	optimization	optimization	NOUN
admet-837	111	10	task	task	NOUN
admet-837	111	11	,	,	PUNCT
admet-837	111	12	pair	pair	NOUN
admet-837	111	13	interactions	interaction	NOUN
admet-837	111	14	can	can	AUX
admet-837	111	15	be	be	AUX
admet-837	111	16	adapted	adapt	VERB
admet-837	111	17	sequentially	sequentially	ADV
admet-837	111	18	.	.	PUNCT
admet-837	112	1	as	as	SCONJ
admet-837	112	2	the	the	DET
admet-837	112	3	issue	issue	NOUN
admet-837	112	4	of	of	ADP
admet-837	112	5	high	high	ADJ
admet-837	112	6	computational	computational	ADJ
admet-837	112	7	efforts	effort	NOUN
admet-837	112	8	remains	remain	VERB
admet-837	112	9	,	,	PUNCT
admet-837	112	10	we	we	PRON
admet-837	112	11	have	have	AUX
admet-837	112	12	studied	study	VERB
admet-837	112	13	the	the	DET
admet-837	112	14	applicability	applicability	NOUN
admet-837	112	15	of	of	ADP
admet-837	112	16	a	a	DET
admet-837	112	17	thermodynamic	thermodynamic	ADJ
admet-837	112	18	cycle	cycle	NOUN
admet-837	112	19	approach	approach	NOUN
admet-837	112	20	to	to	PART
admet-837	112	21	obtain	obtain	VERB
admet-837	112	22	accurate	accurate	ADJ
admet-837	112	23	free	free	ADJ
admet-837	112	24	energy	energy	NOUN
admet-837	112	25	results	result	NOUN
admet-837	112	26	but	but	CCONJ
admet-837	112	27	with	with	ADP
admet-837	112	28	significant	significant	ADJ
admet-837	112	29	decreased	decrease	VERB
admet-837	112	30	expenses	expense	NOUN
admet-837	112	31	[	[	X
admet-837	112	32	78	78	NUM
admet-837	112	33	]	]	PUNCT
admet-837	112	34	.	.	PUNCT
admet-837	113	1	this	this	DET
admet-837	113	2	approach	approach	NOUN
admet-837	113	3	is	be	AUX
admet-837	113	4	also	also	ADV
admet-837	113	5	employed	employ	VERB
admet-837	113	6	here	here	ADV
admet-837	113	7	,	,	PUNCT
admet-837	113	8	when	when	SCONJ
admet-837	113	9	possible	possible	ADJ
admet-837	113	10	.	.	PUNCT
admet-837	114	1	in	in	ADP
admet-837	114	2	our	our	PRON
admet-837	114	3	optimization	optimization	NOUN
admet-837	114	4	,	,	PUNCT
admet-837	114	5	we	we	PRON
admet-837	114	6	target	target	VERB
admet-837	114	7	both	both	DET
admet-837	114	8	solvation	solvation	NOUN
admet-837	114	9	free	free	ADJ
admet-837	114	10	energies	energy	NOUN
admet-837	114	11	and	and	CCONJ
admet-837	114	12	liquid	liquid	ADJ
admet-837	114	13	densities	density	NOUN
admet-837	114	14	.	.	PUNCT
admet-837	115	1	while	while	SCONJ
admet-837	115	2	the	the	DET
admet-837	115	3	focus	focus	NOUN
admet-837	115	4	of	of	ADP
admet-837	115	5	our	our	PRON
admet-837	115	6	work	work	NOUN
admet-837	115	7	is	be	AUX
admet-837	115	8	the	the	DET
admet-837	115	9	accurate	accurate	ADJ
admet-837	115	10	prediction	prediction	NOUN
admet-837	115	11	of	of	ADP
admet-837	115	12	δgsolv	δgsolv	ADJ
admet-837	115	13	respectively	respectively	ADV
admet-837	115	14	relative	relative	ADJ
admet-837	115	15	solubilities	solubility	NOUN
admet-837	115	16	,	,	PUNCT
admet-837	115	17	the	the	DET
admet-837	115	18	ability	ability	NOUN
admet-837	115	19	to	to	PART
admet-837	115	20	describe	describe	VERB
admet-837	115	21	liquid	liquid	ADJ
admet-837	115	22	bulk	bulk	ADJ
admet-837	115	23	phases	phase	NOUN
admet-837	115	24	is	be	AUX
admet-837	115	25	essential	essential	ADJ
admet-837	115	26	for	for	ADP
admet-837	115	27	the	the	DET
admet-837	115	28	transfer	transfer	NOUN
admet-837	115	29	of	of	ADP
admet-837	115	30	our	our	PRON
admet-837	115	31	new	new	ADJ
admet-837	115	32	model	model	NOUN
admet-837	115	33	parameters	parameter	NOUN
admet-837	115	34	to	to	ADP
admet-837	115	35	further	further	ADJ
admet-837	115	36	applications	application	NOUN
admet-837	115	37	.	.	PUNCT
admet-837	116	1	eq	eq	X
admet-837	116	2	.	.	PUNCT
admet-837	117	1	(	(	PUNCT
admet-837	117	2	6	6	X
admet-837	117	3	)	)	PUNCT
admet-837	117	4	displays	display	VERB
admet-837	117	5	the	the	DET
admet-837	117	6	chosen	choose	VERB
admet-837	117	7	objective	objective	ADJ
admet-837	117	8	function	function	NOUN
admet-837	117	9	zi	zi	NOUN
admet-837	117	10	for	for	ADP
admet-837	117	11	optimization	optimization	NOUN
admet-837	117	12	step	step	NOUN
admet-837	117	13	i.	i.	PROPN
admet-837	117	14	solv	solv	PROPN
admet-837	117	15	solv	solv	ADJ
admet-837	117	16	solv	solv	ADJ
admet-837	117	17	solv	solv	NOUN
admet-837	117	18	(	(	PUNCT
admet-837	117	19	i	i	NOUN
admet-837	117	20	)	)	PUNCT
admet-837	117	21	(	(	PUNCT
admet-837	117	22	i	i	NOUN
admet-837	117	23	)	)	PUNCT
admet-837	117	24	g	g	PROPN
admet-837	117	25	g	g	PROPN
admet-837	117	26	(	(	PUNCT
admet-837	117	27	ref	ref	NOUN
admet-837	117	28	)	)	PUNCT
admet-837	117	29	(	(	PUNCT
admet-837	117	30	ref	ref	NOUN
admet-837	117	31	)	)	PUNCT
admet-837	117	32	g	g	NOUN
admet-837	117	33	g	g	PROPN
admet-837	117	34	rmsd	rmsd	VERB
admet-837	117	35	rmsd1	rmsd1	NOUN
admet-837	117	36	 	 	SPACE
admet-837	118	1	=	=	PRON
admet-837	118	2	      	      	SPACE
admet-837	118	3	+	+	NOUN
admet-837	118	4	      	      	SPACE
admet-837	118	5	+	+	ADJ
admet-837	118	6	  	  	SPACE
admet-837	118	7	rmsdrmsd	rmsdrmsd	NOUN
admet-837	118	8	iz	iz	INTJ
admet-837	118	9	w	w	PROPN
admet-837	118	10	w	w	PROPN
admet-837	118	11	w	w	PROPN
admet-837	118	12	w	w	PROPN
admet-837	118	13			ADP
admet-837	118	14			X
admet-837	118	15			ADP
admet-837	118	16			ADP
admet-837	118	17			PROPN
admet-837	118	18			NOUN
admet-837	118	19			X
admet-837	119	1			X
admet-837	119	2			NOUN
admet-837	119	3			PROPN
admet-837	120	1			PROPN
admet-837	120	2			PROPN
admet-837	121	1			PROPN
admet-837	122	1			INTJ
admet-837	123	1			PROPN
admet-837	123	2			PROPN
admet-837	124	1			PROPN
admet-837	124	2			NOUN
admet-837	124	3	(	(	PUNCT
admet-837	124	4	6	6	NUM
admet-837	124	5	)	)	PUNCT
admet-837	124	6	the	the	DET
admet-837	124	7	root	root	NOUN
admet-837	124	8	-	-	PUNCT
admet-837	124	9	mean	mean	ADJ
admet-837	124	10	-	-	PUNCT
admet-837	124	11	square	square	NOUN
admet-837	124	12	deviations	deviation	NOUN
admet-837	124	13	(	(	PUNCT
admet-837	124	14	rmsd	rmsd	NOUN
admet-837	124	15	)	)	PUNCT
admet-837	124	16	describe	describe	VERB
admet-837	124	17	the	the	DET
admet-837	124	18	divergence	divergence	NOUN
admet-837	124	19	between	between	ADP
admet-837	124	20	simulation	simulation	NOUN
admet-837	124	21	and	and	CCONJ
admet-837	124	22	experimental	experimental	ADJ
admet-837	124	23	data	datum	NOUN
admet-837	124	24	.	.	PUNCT
admet-837	125	1	given	give	VERB
admet-837	125	2	the	the	DET
admet-837	125	3	two	two	NUM
admet-837	125	4	target	target	NOUN
admet-837	125	5	properties	property	NOUN
admet-837	125	6	δgsolv	δgsolv	ADJ
admet-837	125	7	and	and	CCONJ
admet-837	125	8	ρ	ρ	NOUN
admet-837	125	9	,	,	PUNCT
admet-837	125	10	we	we	PRON
admet-837	125	11	normalize	normalize	VERB
admet-837	125	12	the	the	DET
admet-837	125	13	rmsd	rmsd	NOUN
admet-837	125	14	for	for	ADP
admet-837	125	15	δgsolv	δgsolv	NOUN
admet-837	125	16	and	and	CCONJ
admet-837	125	17	ρ	ρ	NOUN
admet-837	125	18	with	with	ADP
admet-837	125	19	regards	regard	NOUN
admet-837	125	20	to	to	ADP
admet-837	125	21	reference	reference	NOUN
admet-837	125	22	results	result	NOUN
admet-837	125	23	(	(	PUNCT
admet-837	125	24	ref	ref	NOUN
admet-837	125	25	)	)	PUNCT
admet-837	125	26	obtained	obtain	VERB
admet-837	125	27	from	from	ADP
admet-837	125	28	simulations	simulation	NOUN
admet-837	125	29	with	with	ADP
admet-837	125	30	unaltered	unaltered	ADJ
admet-837	125	31	model	model	NOUN
admet-837	125	32	parameters	parameter	NOUN
admet-837	125	33	.	.	PUNCT
admet-837	126	1	rmsd	rmsd	PROPN
admet-837	126	2	ratios	ratio	NOUN
admet-837	126	3	are	be	AUX
admet-837	126	4	weighted	weight	VERB
admet-837	126	5	by	by	ADP
admet-837	126	6	w∆gsolv	w∆gsolv	NOUN
admet-837	126	7	and	and	CCONJ
admet-837	126	8	wρ	wρ	NOUN
admet-837	126	9	,	,	PUNCT
admet-837	126	10	individually	individually	ADV
admet-837	126	11	defined	define	VERB
admet-837	126	12	to	to	PART
admet-837	126	13	obtain	obtain	VERB
admet-837	126	14	accurate	accurate	ADJ
admet-837	126	15	results	result	NOUN
admet-837	126	16	for	for	ADP
admet-837	126	17	both	both	CCONJ
admet-837	126	18	δgsolv	δgsolv	ADJ
admet-837	126	19	and	and	CCONJ
admet-837	126	20	ρ	ρ	NOUN
admet-837	126	21	.	.	PUNCT
admet-837	127	1	lennard	lennard	PROPN
admet-837	127	2	-	-	PUNCT
admet-837	127	3	jones	jones	PROPN
admet-837	127	4	parameters	parameter	NOUN
admet-837	127	5	εii	εii	NOUN
admet-837	127	6	and	and	CCONJ
admet-837	127	7	σii	σii	NOUN
admet-837	127	8	respectively	respectively	ADJ
admet-837	127	9	ξij	ξij	NOUN
admet-837	127	10	and	and	CCONJ
admet-837	127	11	ζij	ζij	NOUN
admet-837	127	12	are	be	AUX
admet-837	127	13	not	not	PART
admet-837	127	14	explicitly	explicitly	ADV
admet-837	127	15	associated	associate	VERB
admet-837	127	16	with	with	ADP
admet-837	127	17	target	target	NOUN
admet-837	127	18	properties	property	NOUN
admet-837	127	19	δgsolv	δgsolv	ADJ
admet-837	127	20	and	and	CCONJ
admet-837	127	21	ρ	ρ	NOUN
admet-837	127	22	,	,	PUNCT
admet-837	127	23	as	as	SCONJ
admet-837	127	24	δgsolv	δgsolv	ADJ
admet-837	127	25	depends	depend	VERB
admet-837	127	26	on	on	ADP
admet-837	127	27	both	both	DET
admet-837	127	28	enthalpic	enthalpic	ADJ
admet-837	127	29	interactions	interaction	NOUN
admet-837	127	30	as	as	ADV
admet-837	127	31	well	well	ADV
admet-837	127	32	as	as	ADP
admet-837	127	33	entropic	entropic	ADJ
admet-837	127	34	effects	effect	NOUN
admet-837	127	35	between	between	ADP
admet-837	127	36	solute	solute	NOUN
admet-837	127	37	and	and	CCONJ
admet-837	127	38	solvent	solvent	ADJ
admet-837	127	39	molecules	molecule	NOUN
admet-837	127	40	.	.	PUNCT
admet-837	128	1	this	this	PRON
admet-837	128	2	requires	require	VERB
admet-837	128	3	the	the	DET
admet-837	128	4	application	application	NOUN
admet-837	128	5	of	of	ADP
admet-837	128	6	a	a	DET
admet-837	128	7	2	2	NUM
admet-837	128	8	-	-	PUNCT
admet-837	128	9	dimensional	dimensional	ADJ
admet-837	128	10	optimization	optimization	NOUN
admet-837	128	11	algorithm	algorithm	NOUN
admet-837	128	12	.	.	PUNCT
admet-837	129	1	a	a	DET
admet-837	129	2	further	further	ADJ
admet-837	129	3	issue	issue	NOUN
admet-837	129	4	is	be	AUX
admet-837	129	5	the	the	DET
admet-837	129	6	occurrence	occurrence	NOUN
admet-837	129	7	of	of	ADP
admet-837	129	8	statistical	statistical	ADJ
admet-837	129	9	noise	noise	NOUN
admet-837	129	10	[	[	X
admet-837	129	11	63	63	NUM
admet-837	129	12	]	]	PUNCT
admet-837	129	13	.	.	PUNCT
admet-837	130	1	optimization	optimization	NOUN
admet-837	130	2	algorithms	algorithm	NOUN
admet-837	130	3	typically	typically	ADV
admet-837	130	4	evaluate	evaluate	VERB
admet-837	130	5	the	the	DET
admet-837	130	6	change	change	NOUN
admet-837	130	7	of	of	ADP
admet-837	130	8	the	the	DET
admet-837	130	9	target	target	NOUN
admet-837	130	10	function	function	NOUN
admet-837	130	11	inflicted	inflict	VERB
admet-837	130	12	by	by	ADP
admet-837	130	13	small	small	ADJ
admet-837	130	14	parameter	parameter	NOUN
admet-837	130	15	changes	change	NOUN
admet-837	130	16	.	.	PUNCT
admet-837	131	1	if	if	SCONJ
admet-837	131	2	the	the	DET
admet-837	131	3	change	change	NOUN
admet-837	131	4	in	in	ADP
admet-837	131	5	simulation	simulation	NOUN
admet-837	131	6	results	result	NOUN
admet-837	131	7	and	and	CCONJ
admet-837	131	8	the	the	DET
admet-837	131	9	statistical	statistical	ADJ
admet-837	131	10	noise	noise	NOUN
admet-837	131	11	are	be	AUX
admet-837	131	12	in	in	ADP
admet-837	131	13	the	the	DET
admet-837	131	14	same	same	ADJ
admet-837	131	15	order	order	NOUN
admet-837	131	16	of	of	ADP
admet-837	131	17	magnitude	magnitude	NOUN
admet-837	131	18	,	,	PUNCT
admet-837	131	19	the	the	DET
admet-837	131	20	optimization	optimization	NOUN
admet-837	131	21	is	be	AUX
admet-837	131	22	likely	likely	ADJ
admet-837	131	23	to	to	PART
admet-837	131	24	fail	fail	VERB
admet-837	131	25	.	.	PUNCT
admet-837	132	1	this	this	PRON
admet-837	132	2	especially	especially	ADV
admet-837	132	3	concerns	concern	VERB
admet-837	132	4	derivation	derivation	NOUN
admet-837	132	5	-	-	PUNCT
admet-837	132	6	based	base	VERB
admet-837	132	7	algorithms	algorithm	NOUN
admet-837	132	8	,	,	PUNCT
admet-837	132	9	as	as	SCONJ
admet-837	132	10	the	the	DET
admet-837	132	11	usually	usually	ADV
admet-837	132	12	applied	apply	VERB
admet-837	132	13	difference	difference	NOUN
admet-837	132	14	quotients	quotient	NOUN
admet-837	132	15	require	require	VERB
admet-837	132	16	particular	particular	ADJ
admet-837	132	17	small	small	ADJ
admet-837	132	18	parameter	parameter	NOUN
admet-837	132	19	changes	change	NOUN
admet-837	132	20	.	.	PUNCT
admet-837	133	1	as	as	ADP
admet-837	133	2	a	a	DET
admet-837	133	3	consequence	consequence	NOUN
admet-837	133	4	,	,	PUNCT
admet-837	133	5	faller	faller	NOUN
admet-837	133	6	et	et	NOUN
admet-837	133	7	al	al	PROPN
admet-837	133	8	.	.	PUNCT
admet-837	134	1	[	[	X
admet-837	134	2	79	79	NUM
admet-837	134	3	]	]	PUNCT
admet-837	134	4	proposed	propose	VERB
admet-837	134	5	the	the	DET
admet-837	134	6	usage	usage	NOUN
admet-837	134	7	of	of	ADP
admet-837	134	8	the	the	DET
admet-837	134	9	derivative	derivative	ADJ
admet-837	134	10	free	free	ADJ
admet-837	134	11	and	and	CCONJ
admet-837	134	12	robust	robust	ADJ
admet-837	134	13	downhill	downhill	ADV
admet-837	134	14	simplex	simplex	NOUN
admet-837	134	15	by	by	ADP
admet-837	134	16	nelder	nelder	NOUN
admet-837	134	17	and	and	CCONJ
admet-837	134	18	mead	mead	NOUN
admet-837	134	19	[	[	X
admet-837	134	20	80	80	NUM
admet-837	134	21	]	]	PUNCT
admet-837	134	22	,	,	PUNCT
admet-837	134	23	which	which	PRON
admet-837	134	24	was	be	AUX
admet-837	134	25	used	use	VERB
admet-837	134	26	for	for	ADP
admet-837	134	27	several	several	ADJ
admet-837	134	28	subsequent	subsequent	ADJ
admet-837	134	29	force	force	NOUN
admet-837	134	30	field	field	NOUN
admet-837	134	31	optimizations	optimization	NOUN
admet-837	134	32	[	[	X
admet-837	134	33	81–85	81–85	NUM
admet-837	134	34	]	]	PUNCT
admet-837	134	35	.	.	PUNCT
admet-837	135	1	to	to	PART
admet-837	135	2	prevent	prevent	VERB
admet-837	135	3	local	local	ADJ
admet-837	135	4	optima	optima	NOUN
admet-837	135	5	,	,	PUNCT
admet-837	135	6	optimization	optimization	NOUN
admet-837	135	7	cycles	cycle	NOUN
admet-837	135	8	have	have	AUX
admet-837	135	9	been	be	AUX
admet-837	135	10	repeated	repeat	VERB
admet-837	135	11	with	with	ADP
admet-837	135	12	differently	differently	ADV
admet-837	135	13	orientated	orientate	VERB
admet-837	135	14	initial	initial	ADJ
admet-837	135	15	simpli	simpli	PROPN
admet-837	135	16	.	.	PUNCT
admet-837	136	1	the	the	DET
admet-837	136	2	optimization	optimization	NOUN
admet-837	136	3	procedure	procedure	NOUN
admet-837	136	4	including	include	VERB
admet-837	136	5	the	the	DET
admet-837	136	6	thermodynamic	thermodynamic	ADJ
admet-837	136	7	cycle	cycle	NOUN
admet-837	136	8	approach	approach	NOUN
admet-837	136	9	has	have	AUX
admet-837	136	10	been	be	AUX
admet-837	136	11	implemented	implement	VERB
admet-837	136	12	into	into	ADP
admet-837	136	13	python	python	NOUN
admet-837	136	14	for	for	ADP
admet-837	136	15	a	a	DET
admet-837	136	16	fully	fully	ADV
admet-837	136	17	automated	automate	VERB
admet-837	136	18	workflow	workflow	NOUN
admet-837	136	19	.	.	PUNCT
admet-837	137	1	simulation	simulation	NOUN
admet-837	137	2	details	detail	NOUN
admet-837	137	3	all	all	DET
admet-837	137	4	molecular	molecular	ADJ
admet-837	137	5	simulations	simulation	NOUN
admet-837	137	6	were	be	AUX
admet-837	137	7	performed	perform	VERB
admet-837	137	8	using	use	VERB
admet-837	137	9	gromacs	gromacs	NOUN
admet-837	137	10	2016.1	2016.1	NUM
admet-837	137	11	or	or	CCONJ
admet-837	137	12	2018.1	2018.1	NUM
admet-837	137	13	.	.	PUNCT
admet-837	138	1	for	for	ADP
admet-837	138	2	all	all	DET
admet-837	138	3	simulations	simulation	NOUN
admet-837	138	4	,	,	PUNCT
admet-837	138	5	the	the	DET
admet-837	138	6	stochastic	stochastic	ADJ
admet-837	138	7	dynamics	dynamic	NOUN
admet-837	138	8	integrator	integrator	NOUN
admet-837	138	9	[	[	X
admet-837	138	10	86	86	NUM
admet-837	138	11	]	]	PUNCT
admet-837	138	12	with	with	ADP
admet-837	138	13	a	a	DET
admet-837	138	14	time	time	NOUN
admet-837	138	15	step	step	NOUN
admet-837	138	16	of	of	ADP
admet-837	138	17	δt	δt	NOUN
admet-837	138	18	=	=	SYM
admet-837	138	19	0.5	0.5	NUM
admet-837	138	20	fs	f	NOUN
admet-837	138	21	was	be	AUX
admet-837	138	22	employed	employ	VERB
admet-837	138	23	,	,	PUNCT
admet-837	138	24	which	which	PRON
admet-837	138	25	additionally	additionally	ADV
admet-837	138	26	controlled	control	VERB
admet-837	138	27	the	the	DET
admet-837	138	28	temperature	temperature	NOUN
admet-837	138	29	using	use	VERB
admet-837	138	30	an	an	DET
admet-837	138	31	inverse	inverse	ADJ
admet-837	138	32	friction	friction	NOUN
admet-837	138	33	constant	constant	ADJ
admet-837	138	34	of	of	ADP
admet-837	138	35	τt	τt	PROPN
admet-837	138	36	=	=	SYM
admet-837	138	37	2.5	2.5	NUM
admet-837	138	38	ps	ps	NOUN
admet-837	138	39	.	.	PUNCT
admet-837	139	1	the	the	DET
admet-837	139	2	pressure	pressure	NOUN
admet-837	139	3	was	be	AUX
admet-837	139	4	set	set	VERB
admet-837	139	5	to	to	ADP
admet-837	139	6	p	p	NOUN
admet-837	139	7	=	=	NOUN
admet-837	139	8	1	1	NUM
admet-837	139	9	atm	atm	NOUN
admet-837	139	10	and	and	CCONJ
admet-837	139	11	adjusted	adjust	VERB
admet-837	139	12	by	by	ADP
admet-837	139	13	the	the	DET
admet-837	139	14	berendsen	berendsen	PROPN
admet-837	139	15	barostat	barostat	NOUN
admet-837	139	16	[	[	X
admet-837	139	17	87	87	NUM
admet-837	139	18	]	]	PUNCT
admet-837	139	19	during	during	ADP
admet-837	139	20	equilibration	equilibration	NOUN
admet-837	139	21	respectively	respectively	ADV
admet-837	139	22	the	the	DET
admet-837	139	23	parrinello	parrinello	ADJ
admet-837	139	24	-	-	PUNCT
admet-837	139	25	rahman	rahman	PROPN
admet-837	139	26	admet	admet	PROPN
admet-837	139	27	&	&	CCONJ
admet-837	139	28	dmpk	dmpk	PROPN
admet-837	139	29	8(3	8(3	NUM
admet-837	139	30	)	)	PUNCT
admet-837	139	31	(	(	PUNCT
admet-837	139	32	2020	2020	NUM
admet-837	139	33	)	)	PUNCT
admet-837	139	34	274	274	NUM
admet-837	139	35	-	-	SYM
admet-837	139	36	296	296	NUM
admet-837	139	37	gaff	gaff	NOUN
admet-837	139	38	/	/	SYM
admet-837	139	39	ipolq	ipolq	NOUN
admet-837	139	40	-	-	PUNCT
admet-837	139	41	mod+lj	mod+lj	NOUN
admet-837	139	42	-	-	NOUN
admet-837	139	43	fit	fit	ADJ
admet-837	139	44	for	for	ADP
admet-837	139	45	solvation	solvation	NOUN
admet-837	139	46	free	free	ADJ
admet-837	139	47	energy	energy	NOUN
admet-837	139	48	predictions	prediction	NOUN
admet-837	139	49	doi	doi	NOUN
admet-837	139	50	:	:	PUNCT
admet-837	139	51	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	139	52	279	279	NUM
admet-837	139	53	barostat	barostat	NOUN
admet-837	140	1	[	[	X
admet-837	140	2	88	88	NUM
admet-837	140	3	]	]	PUNCT
admet-837	140	4	during	during	ADP
admet-837	140	5	production	production	NOUN
admet-837	140	6	phases	phase	NOUN
admet-837	140	7	,	,	PUNCT
admet-837	140	8	each	each	PRON
admet-837	140	9	with	with	ADP
admet-837	140	10	a	a	DET
admet-837	140	11	time	time	NOUN
admet-837	140	12	constant	constant	ADJ
admet-837	140	13	of	of	ADP
admet-837	140	14	τp	τp	NOUN
admet-837	140	15	=	=	SYM
admet-837	140	16	5	5	NUM
admet-837	140	17	ps	ps	NOUN
admet-837	140	18	.	.	PUNCT
admet-837	141	1	the	the	DET
admet-837	141	2	particle	particle	NOUN
admet-837	141	3	mesh	mesh	PROPN
admet-837	141	4	ewald	ewald	PROPN
admet-837	141	5	scheme	scheme	NOUN
admet-837	141	6	with	with	ADP
admet-837	141	7	interpolation	interpolation	NOUN
admet-837	141	8	order	order	NOUN
admet-837	141	9	4	4	NUM
admet-837	141	10	,	,	PUNCT
admet-837	141	11	a	a	DET
admet-837	141	12	real	real	ADJ
admet-837	141	13	space	space	NOUN
admet-837	141	14	cutoff	cutoff	NOUN
admet-837	141	15	radius	radius	NOUN
admet-837	141	16	rcoulomb	rcoulomb	NOUN
admet-837	141	17	=	=	PUNCT
admet-837	141	18	1.2	1.2	NUM
admet-837	141	19	nm	nm	NOUN
admet-837	141	20	and	and	CCONJ
admet-837	141	21	a	a	DET
admet-837	141	22	fourier	fourier	NOUN
admet-837	141	23	spacing	spacing	NOUN
admet-837	141	24	of	of	ADP
admet-837	141	25	0.12	0.12	NUM
admet-837	141	26	nm	nm	NOUN
admet-837	141	27	was	be	AUX
admet-837	141	28	employed	employ	VERB
admet-837	141	29	for	for	ADP
admet-837	141	30	the	the	DET
admet-837	141	31	calculation	calculation	NOUN
admet-837	141	32	of	of	ADP
admet-837	141	33	electrostatic	electrostatic	ADJ
admet-837	141	34	interactions	interaction	NOUN
admet-837	141	35	.	.	PUNCT
admet-837	142	1	the	the	DET
admet-837	142	2	cutoff	cutoff	NOUN
admet-837	142	3	radius	radius	NOUN
admet-837	142	4	for	for	ADP
admet-837	142	5	lennard	lennard	PROPN
admet-837	142	6	-	-	PUNCT
admet-837	142	7	jones	jones	PROPN
admet-837	142	8	interactions	interaction	NOUN
admet-837	142	9	was	be	AUX
admet-837	142	10	set	set	VERB
admet-837	142	11	to	to	PART
admet-837	142	12	rvdw	rvdw	VERB
admet-837	142	13	=	=	PUNCT
admet-837	142	14	1.2	1.2	NUM
admet-837	142	15	nm	nm	NOUN
admet-837	142	16	,	,	PUNCT
admet-837	142	17	and	and	CCONJ
admet-837	142	18	long	long	ADJ
admet-837	142	19	-	-	PUNCT
admet-837	142	20	range	range	NOUN
admet-837	142	21	corrections	correction	NOUN
admet-837	142	22	were	be	AUX
admet-837	142	23	applied	apply	VERB
admet-837	142	24	for	for	ADP
admet-837	142	25	energy	energy	NOUN
admet-837	142	26	and	and	CCONJ
admet-837	142	27	pressure	pressure	NOUN
admet-837	142	28	calculations	calculation	NOUN
admet-837	142	29	.	.	PUNCT
admet-837	143	1	system	system	NOUN
admet-837	143	2	sizes	size	NOUN
admet-837	143	3	exceed	exceed	VERB
admet-837	143	4	the	the	DET
admet-837	143	5	recommendations	recommendation	NOUN
admet-837	143	6	proposed	propose	VERB
admet-837	143	7	by	by	ADP
admet-837	143	8	parameswaran	parameswaran	NOUN
admet-837	143	9	and	and	CCONJ
admet-837	143	10	mobley	mobley	PROPN
admet-837	144	1	[	[	X
admet-837	144	2	89	89	NUM
admet-837	144	3	]	]	PUNCT
admet-837	144	4	,	,	PUNCT
admet-837	144	5	and	and	CCONJ
admet-837	144	6	initial	initial	ADJ
admet-837	144	7	configurations	configuration	NOUN
admet-837	144	8	were	be	AUX
admet-837	144	9	created	create	VERB
admet-837	144	10	using	use	VERB
admet-837	144	11	packmol	packmol	NOUN
admet-837	145	1	[	[	X
admet-837	145	2	90	90	NUM
admet-837	145	3	]	]	PUNCT
admet-837	145	4	.	.	PUNCT
admet-837	146	1	the	the	DET
admet-837	146	2	rigid	rigid	ADJ
admet-837	146	3	water	water	NOUN
admet-837	146	4	models	model	NOUN
admet-837	146	5	tip3p	tip3p	PUNCT
admet-837	146	6	and	and	CCONJ
admet-837	146	7	tip4p/2005	tip4p/2005	PROPN
admet-837	146	8	were	be	AUX
admet-837	146	9	constrained	constrain	VERB
admet-837	146	10	using	use	VERB
admet-837	146	11	the	the	DET
admet-837	146	12	settle	settle	ADJ
admet-837	146	13	algorithm	algorithm	NOUN
admet-837	146	14	[	[	X
admet-837	146	15	91	91	NUM
admet-837	146	16	]	]	PUNCT
admet-837	146	17	.	.	PUNCT
admet-837	147	1	for	for	ADP
admet-837	147	2	all	all	DET
admet-837	147	3	solvation	solvation	NOUN
admet-837	147	4	free	free	ADJ
admet-837	147	5	energy	energy	NOUN
admet-837	147	6	calculations	calculation	NOUN
admet-837	147	7	,	,	PUNCT
admet-837	147	8	the	the	DET
admet-837	147	9	1	1	NUM
admet-837	147	10	-	-	SYM
admet-837	147	11	1	1	NUM
admet-837	147	12	-	-	SYM
admet-837	147	13	48	48	NUM
admet-837	147	14	softcorepotential	softcorepotential	NOUN
admet-837	147	15	with	with	ADP
admet-837	147	16	α	α	PROPN
admet-837	147	17	=	=	SYM
admet-837	147	18	0.003	0.003	NUM
admet-837	147	19	was	be	AUX
admet-837	147	20	used	use	VERB
admet-837	147	21	[	[	PUNCT
admet-837	147	22	92,93	92,93	X
admet-837	147	23	]	]	X
admet-837	147	24	,	,	PUNCT
admet-837	147	25	while	while	SCONJ
admet-837	147	26	enthalpy	enthalpy	NOUN
admet-837	147	27	differences	difference	NOUN
admet-837	147	28	for	for	ADP
admet-837	147	29	the	the	DET
admet-837	147	30	calculation	calculation	NOUN
admet-837	147	31	of	of	ADP
admet-837	147	32	δgsolv	δgsolv	NOUN
admet-837	147	33	were	be	AUX
admet-837	147	34	written	write	VERB
admet-837	147	35	out	out	ADP
admet-837	147	36	every	every	DET
admet-837	147	37	100	100	NUM
admet-837	147	38	steps	step	NOUN
admet-837	147	39	.	.	PUNCT
admet-837	148	1	for	for	ADP
admet-837	148	2	the	the	DET
admet-837	148	3	evaluation	evaluation	NOUN
admet-837	148	4	of	of	ADP
admet-837	148	5	δgsolv	δgsolv	NOUN
admet-837	148	6	we	we	PRON
admet-837	148	7	used	use	VERB
admet-837	148	8	the	the	DET
admet-837	148	9	multistate	multistate	NOUN
admet-837	148	10	bennett	bennett	PROPN
admet-837	148	11	acceptance	acceptance	NOUN
admet-837	148	12	ratio	ratio	NOUN
admet-837	148	13	(	(	PUNCT
admet-837	148	14	mbar	mbar	NOUN
admet-837	148	15	)	)	PUNCT
admet-837	148	16	method	method	NOUN
admet-837	148	17	[	[	X
admet-837	148	18	94	94	NUM
admet-837	148	19	]	]	PUNCT
admet-837	148	20	as	as	SCONJ
admet-837	148	21	implemented	implement	VERB
admet-837	148	22	in	in	ADP
admet-837	148	23	the	the	DET
admet-837	148	24	“	"	PUNCT
admet-837	148	25	alchemical_analysis.py	alchemical_analysis.py	NOUN
admet-837	148	26	”	"	PUNCT
admet-837	148	27	tool	tool	NOUN
admet-837	148	28	[	[	X
admet-837	148	29	95	95	NUM
admet-837	148	30	]	]	PUNCT
admet-837	148	31	.	.	PUNCT
admet-837	149	1	the	the	DET
admet-837	149	2	evaluations	evaluation	NOUN
admet-837	149	3	for	for	ADP
admet-837	149	4	density	density	NOUN
admet-837	149	5	calculations	calculation	NOUN
admet-837	149	6	were	be	AUX
admet-837	149	7	performed	perform	VERB
admet-837	149	8	using	use	VERB
admet-837	149	9	the	the	DET
admet-837	149	10	gromacs	gromac	NOUN
admet-837	149	11	“	"	PUNCT
admet-837	149	12	gmx	gmx	NOUN
admet-837	149	13	energy	energy	NOUN
admet-837	149	14	”	"	PUNCT
admet-837	149	15	utility	utility	NOUN
admet-837	149	16	,	,	PUNCT
admet-837	149	17	and	and	CCONJ
admet-837	149	18	their	their	PRON
admet-837	149	19	uncertainties	uncertainty	NOUN
admet-837	149	20	refer	refer	VERB
admet-837	149	21	to	to	ADP
admet-837	149	22	the	the	DET
admet-837	149	23	standard	standard	ADJ
admet-837	149	24	error	error	NOUN
admet-837	149	25	of	of	ADP
admet-837	149	26	the	the	DET
admet-837	149	27	mean	mean	NOUN
admet-837	149	28	using	use	VERB
admet-837	149	29	5	5	NUM
admet-837	149	30	blocks	block	NOUN
admet-837	149	31	of	of	ADP
admet-837	149	32	equal	equal	ADJ
admet-837	149	33	length	length	NOUN
admet-837	149	34	.	.	PUNCT
admet-837	150	1	further	further	PROPN
admet-837	150	2	simulation	simulation	NOUN
admet-837	150	3	details	detail	NOUN
admet-837	150	4	presented	present	VERB
admet-837	150	5	in	in	ADP
admet-837	150	6	the	the	DET
admet-837	150	7	following	following	NOUN
admet-837	150	8	are	be	AUX
admet-837	150	9	specific	specific	ADJ
admet-837	150	10	to	to	ADP
admet-837	150	11	the	the	DET
admet-837	150	12	target	target	NOUN
admet-837	150	13	property	property	NOUN
admet-837	150	14	,	,	PUNCT
admet-837	150	15	and	and	CCONJ
admet-837	150	16	depend	depend	VERB
admet-837	150	17	on	on	ADP
admet-837	150	18	whether	whether	SCONJ
admet-837	150	19	the	the	DET
admet-837	150	20	simulation	simulation	NOUN
admet-837	150	21	was	be	AUX
admet-837	150	22	performed	perform	VERB
admet-837	150	23	as	as	ADP
admet-837	150	24	part	part	NOUN
admet-837	150	25	of	of	ADP
admet-837	150	26	the	the	DET
admet-837	150	27	parameter	parameter	NOUN
admet-837	150	28	refitting	refitting	NOUN
admet-837	150	29	or	or	CCONJ
admet-837	150	30	validation	validation	NOUN
admet-837	150	31	.	.	PUNCT
admet-837	151	1	for	for	ADP
admet-837	151	2	the	the	DET
admet-837	151	3	non	non	ADJ
admet-837	151	4	-	-	ADJ
admet-837	151	5	refitting	refitting	ADJ
admet-837	151	6	simulations	simulation	NOUN
admet-837	151	7	,	,	PUNCT
admet-837	151	8	density	density	NOUN
admet-837	151	9	calculations	calculation	NOUN
admet-837	151	10	were	be	AUX
admet-837	151	11	performed	perform	VERB
admet-837	151	12	from	from	ADP
admet-837	151	13	production	production	NOUN
admet-837	151	14	runs	run	NOUN
admet-837	151	15	of	of	ADP
admet-837	151	16	4e6	4e6	NUM
admet-837	151	17	simulation	simulation	NOUN
admet-837	151	18	steps	step	NOUN
admet-837	151	19	after	after	ADP
admet-837	151	20	a	a	DET
admet-837	151	21	short	short	ADJ
admet-837	151	22	energy	energy	NOUN
admet-837	151	23	minimization	minimization	NOUN
admet-837	151	24	and	and	CCONJ
admet-837	151	25	an	an	DET
admet-837	151	26	equilibration	equilibration	NOUN
admet-837	151	27	run	run	NOUN
admet-837	151	28	of	of	ADP
admet-837	151	29	2e6	2e6	NUM
admet-837	151	30	steps	step	NOUN
admet-837	151	31	.	.	PUNCT
admet-837	152	1	solvation	solvation	NOUN
admet-837	152	2	free	free	ADJ
admet-837	152	3	energy	energy	NOUN
admet-837	152	4	calculations	calculation	NOUN
admet-837	152	5	were	be	AUX
admet-837	152	6	performed	perform	VERB
admet-837	152	7	following	follow	VERB
admet-837	152	8	the	the	DET
admet-837	152	9	workflow	workflow	NOUN
admet-837	152	10	of	of	ADP
admet-837	152	11	our	our	PRON
admet-837	152	12	“	"	PUNCT
admet-837	152	13	pathfinder	pathfinder	NOUN
admet-837	152	14	”	"	PUNCT
admet-837	152	15	method	method	NOUN
admet-837	152	16	[	[	X
admet-837	152	17	4	4	NUM
admet-837	152	18	]	]	PUNCT
admet-837	152	19	.	.	PUNCT
admet-837	153	1	given	give	VERB
admet-837	153	2	an	an	DET
admet-837	153	3	initial	initial	ADJ
admet-837	153	4	number	number	NOUN
admet-837	153	5	of	of	ADP
admet-837	153	6	λ	λ	NOUN
admet-837	153	7	-	-	NOUN
admet-837	153	8	states	state	NOUN
admet-837	153	9	,	,	PUNCT
admet-837	153	10	an	an	DET
admet-837	153	11	energy	energy	NOUN
admet-837	153	12	minimization	minimization	NOUN
admet-837	153	13	and	and	CCONJ
admet-837	153	14	an	an	DET
admet-837	153	15	equilibration	equilibration	NOUN
admet-837	153	16	of	of	ADP
admet-837	153	17	4e5	4e5	NUM
admet-837	153	18	steps	step	NOUN
admet-837	153	19	was	be	AUX
admet-837	153	20	performed	perform	VERB
admet-837	153	21	for	for	ADP
admet-837	153	22	each	each	DET
admet-837	153	23	state	state	NOUN
admet-837	153	24	.	.	PUNCT
admet-837	154	1	following	follow	VERB
admet-837	154	2	that	that	PRON
admet-837	154	3	,	,	PUNCT
admet-837	154	4	the	the	DET
admet-837	154	5	number	number	NOUN
admet-837	154	6	and	and	CCONJ
admet-837	154	7	distribution	distribution	NOUN
admet-837	154	8	of	of	ADP
admet-837	154	9	λ	λ	NOUN
admet-837	154	10	-	-	NOUN
admet-837	154	11	states	state	NOUN
admet-837	154	12	was	be	AUX
admet-837	154	13	adjusted	adjust	VERB
admet-837	154	14	in	in	ADP
admet-837	154	15	3	3	NUM
admet-837	154	16	to	to	PART
admet-837	154	17	5	5	NUM
admet-837	154	18	trial	trial	NOUN
admet-837	154	19	simulations	simulation	NOUN
admet-837	154	20	of	of	ADP
admet-837	154	21	4e5	4e5	NUM
admet-837	154	22	steps	step	NOUN
admet-837	154	23	each	each	PRON
admet-837	154	24	.	.	PUNCT
admet-837	155	1	the	the	DET
admet-837	155	2	aim	aim	NOUN
admet-837	155	3	of	of	ADP
admet-837	155	4	the	the	DET
admet-837	155	5	trial	trial	NOUN
admet-837	155	6	simulations	simulation	NOUN
admet-837	155	7	is	be	AUX
admet-837	155	8	to	to	PART
admet-837	155	9	obtain	obtain	VERB
admet-837	155	10	equal	equal	ADJ
admet-837	155	11	partial	partial	ADJ
admet-837	155	12	free	free	ADJ
admet-837	155	13	energy	energy	NOUN
admet-837	155	14	uncertainties	uncertainty	NOUN
admet-837	155	15	for	for	ADP
admet-837	155	16	an	an	DET
admet-837	155	17	overall	overall	ADJ
admet-837	155	18	improvement	improvement	NOUN
admet-837	155	19	of	of	ADP
admet-837	155	20	statistical	statistical	ADJ
admet-837	155	21	certainty	certainty	NOUN
admet-837	156	1	[	[	X
admet-837	156	2	96,97	96,97	NOUN
admet-837	156	3	]	]	PUNCT
admet-837	156	4	,	,	PUNCT
admet-837	156	5	while	while	SCONJ
admet-837	156	6	simultaneously	simultaneously	ADV
admet-837	156	7	ensuring	ensure	VERB
admet-837	156	8	sufficient	sufficient	ADJ
admet-837	156	9	configurational	configurational	ADJ
admet-837	156	10	space	space	NOUN
admet-837	156	11	overlap	overlap	NOUN
admet-837	156	12	.	.	PUNCT
admet-837	157	1	this	this	PRON
admet-837	157	2	is	be	AUX
admet-837	157	3	followed	follow	VERB
admet-837	157	4	by	by	ADP
admet-837	157	5	5	5	NUM
admet-837	157	6	productions	production	NOUN
admet-837	157	7	runs	run	NOUN
admet-837	157	8	of	of	ADP
admet-837	157	9	4e6	4e6	NUM
admet-837	157	10	simulations	simulation	NOUN
admet-837	157	11	steps	step	NOUN
admet-837	157	12	,	,	PUNCT
admet-837	157	13	which	which	PRON
admet-837	157	14	were	be	AUX
admet-837	157	15	evaluated	evaluate	VERB
admet-837	157	16	using	use	VERB
admet-837	157	17	the	the	DET
admet-837	157	18	block	block	NOUN
admet-837	157	19	averaging	averaging	NOUN
admet-837	157	20	technique	technique	NOUN
admet-837	157	21	.	.	PUNCT
admet-837	158	1	for	for	ADP
admet-837	158	2	density	density	NOUN
admet-837	158	3	calculations	calculation	NOUN
admet-837	158	4	during	during	ADP
admet-837	158	5	the	the	DET
admet-837	158	6	refitting	refit	VERB
admet-837	158	7	,	,	PUNCT
admet-837	158	8	4e5	4e5	NUM
admet-837	158	9	equilibration	equilibration	NOUN
admet-837	158	10	steps	step	NOUN
admet-837	158	11	,	,	PUNCT
admet-837	158	12	respectively	respectively	ADV
admet-837	158	13	3.6e6	3.6e6	NUM
admet-837	158	14	production	production	NOUN
admet-837	158	15	steps	step	NOUN
admet-837	158	16	were	be	AUX
admet-837	158	17	performed	perform	VERB
admet-837	158	18	.	.	PUNCT
admet-837	159	1	to	to	PART
admet-837	159	2	reduce	reduce	VERB
admet-837	159	3	the	the	DET
admet-837	159	4	equilibration	equilibration	NOUN
admet-837	159	5	period	period	NOUN
admet-837	159	6	,	,	PUNCT
admet-837	159	7	initial	initial	ADJ
admet-837	159	8	configurations	configuration	NOUN
admet-837	159	9	were	be	AUX
admet-837	159	10	used	use	VERB
admet-837	159	11	from	from	ADP
admet-837	159	12	completed	complete	VERB
admet-837	159	13	runs	run	NOUN
admet-837	159	14	of	of	ADP
admet-837	159	15	similar	similar	ADJ
admet-837	159	16	model	model	NOUN
admet-837	159	17	parameters	parameter	NOUN
admet-837	159	18	.	.	PUNCT
admet-837	160	1	the	the	DET
admet-837	160	2	number	number	NOUN
admet-837	160	3	and	and	CCONJ
admet-837	160	4	distribution	distribution	NOUN
admet-837	160	5	of	of	ADP
admet-837	160	6	λ	λ	NOUN
admet-837	160	7	-	-	NOUN
admet-837	160	8	states	state	NOUN
admet-837	160	9	was	be	AUX
admet-837	160	10	not	not	PART
admet-837	160	11	adjusted	adjust	VERB
admet-837	160	12	during	during	ADP
admet-837	160	13	the	the	DET
admet-837	160	14	fitting	fitting	ADJ
admet-837	160	15	but	but	CCONJ
admet-837	160	16	adopted	adopt	VERB
admet-837	160	17	from	from	ADP
admet-837	160	18	corresponding	correspond	VERB
admet-837	160	19	gaff	gaff	NOUN
admet-837	160	20	/	/	SYM
admet-837	160	21	ipolq	ipolq	ADJ
admet-837	160	22	-	-	PUNCT
admet-837	160	23	mod	mod	NOUN
admet-837	160	24	simulations	simulation	NOUN
admet-837	160	25	,	,	PUNCT
admet-837	160	26	although	although	SCONJ
admet-837	160	27	the	the	DET
admet-837	160	28	existence	existence	NOUN
admet-837	160	29	of	of	ADP
admet-837	160	30	sufficient	sufficient	ADJ
admet-837	160	31	configurational	configurational	ADJ
admet-837	160	32	space	space	NOUN
admet-837	160	33	overlap	overlap	NOUN
admet-837	160	34	was	be	AUX
admet-837	160	35	carefully	carefully	ADV
admet-837	160	36	monitored	monitor	VERB
admet-837	160	37	.	.	PUNCT
admet-837	161	1	equivalent	equivalent	ADJ
admet-837	161	2	to	to	ADP
admet-837	161	3	the	the	DET
admet-837	161	4	density	density	NOUN
admet-837	161	5	calculations	calculation	NOUN
admet-837	161	6	,	,	PUNCT
admet-837	161	7	initial	initial	ADJ
admet-837	161	8	configurations	configuration	NOUN
admet-837	161	9	were	be	AUX
admet-837	161	10	taken	take	VERB
admet-837	161	11	from	from	ADP
admet-837	161	12	previous	previous	ADJ
admet-837	161	13	optimization	optimization	NOUN
admet-837	161	14	steps	step	NOUN
admet-837	161	15	.	.	PUNCT
admet-837	162	1	by	by	ADP
admet-837	162	2	this	this	PRON
admet-837	162	3	,	,	PUNCT
admet-837	162	4	equilibration	equilibration	NOUN
admet-837	162	5	could	could	AUX
admet-837	162	6	be	be	AUX
admet-837	162	7	reduced	reduce	VERB
admet-837	162	8	to	to	ADP
admet-837	162	9	4e5	4e5	NUM
admet-837	162	10	steps	step	NOUN
admet-837	162	11	,	,	PUNCT
admet-837	162	12	while	while	SCONJ
admet-837	162	13	for	for	SCONJ
admet-837	162	14	production	production	NOUN
admet-837	162	15	4.6e6	4.6e6	NUM
admet-837	162	16	to	to	ADP
admet-837	162	17	5.6e6	5.6e6	NUM
admet-837	162	18	steps	step	NOUN
admet-837	162	19	were	be	AUX
admet-837	162	20	used	use	VERB
admet-837	162	21	depending	depend	VERB
admet-837	162	22	on	on	ADP
admet-837	162	23	the	the	DET
admet-837	162	24	dynamics	dynamic	NOUN
admet-837	162	25	of	of	ADP
admet-837	162	26	the	the	DET
admet-837	162	27	systems	system	NOUN
admet-837	162	28	.	.	PUNCT
admet-837	163	1	all	all	DET
admet-837	163	2	δgsolv	δgsolv	ADJ
admet-837	163	3	calculations	calculation	NOUN
admet-837	163	4	in	in	ADP
admet-837	163	5	the	the	DET
admet-837	163	6	refitting	refit	VERB
admet-837	163	7	procedure	procedure	NOUN
admet-837	163	8	were	be	AUX
admet-837	163	9	evaluated	evaluate	VERB
admet-837	163	10	using	use	VERB
admet-837	163	11	bootstrapping	bootstrappe	VERB
admet-837	163	12	analysis	analysis	NOUN
admet-837	163	13	[	[	X
admet-837	163	14	98	98	NUM
admet-837	163	15	]	]	PUNCT
admet-837	163	16	.	.	PUNCT
admet-837	164	1	the	the	DET
admet-837	164	2	simulation	simulation	NOUN
admet-837	164	3	protocols	protocol	NOUN
admet-837	164	4	were	be	AUX
admet-837	164	5	carefully	carefully	ADV
admet-837	164	6	tested	test	VERB
admet-837	164	7	to	to	PART
admet-837	164	8	ensure	ensure	VERB
admet-837	164	9	reproducibility	reproducibility	NOUN
admet-837	164	10	of	of	ADP
admet-837	164	11	the	the	DET
admet-837	164	12	results	result	NOUN
admet-837	164	13	.	.	PUNCT
admet-837	165	1	procedure	procedure	NOUN
admet-837	165	2	of	of	ADP
admet-837	165	3	the	the	DET
admet-837	165	4	atom	atom	NOUN
admet-837	165	5	type	type	NOUN
admet-837	165	6	adaptation	adaptation	NOUN
admet-837	165	7	due	due	ADP
admet-837	165	8	to	to	ADP
admet-837	165	9	the	the	DET
admet-837	165	10	complexity	complexity	NOUN
admet-837	165	11	of	of	ADP
admet-837	165	12	the	the	DET
admet-837	165	13	optimization	optimization	NOUN
admet-837	165	14	problem	problem	NOUN
admet-837	165	15	,	,	PUNCT
admet-837	165	16	atom	atom	NOUN
admet-837	165	17	types	type	NOUN
admet-837	165	18	were	be	AUX
admet-837	165	19	not	not	PART
admet-837	165	20	adjusted	adjust	VERB
admet-837	165	21	simultaneously	simultaneously	ADV
admet-837	165	22	,	,	PUNCT
admet-837	165	23	but	but	CCONJ
admet-837	165	24	in	in	ADP
admet-837	165	25	a	a	DET
admet-837	165	26	subsequent	subsequent	ADJ
admet-837	165	27	manner	manner	NOUN
admet-837	165	28	.	.	PUNCT
admet-837	166	1	that	that	PRON
admet-837	166	2	means	mean	VERB
admet-837	166	3	that	that	SCONJ
admet-837	166	4	for	for	ADP
admet-837	166	5	a	a	DET
admet-837	166	6	current	current	ADJ
admet-837	166	7	atom	atom	NOUN
admet-837	166	8	type	type	NOUN
admet-837	166	9	optimization	optimization	NOUN
admet-837	166	10	,	,	PUNCT
admet-837	166	11	only	only	ADV
admet-837	166	12	compounds	compound	NOUN
admet-837	166	13	were	be	AUX
admet-837	166	14	included	include	VERB
admet-837	166	15	that	that	SCONJ
admet-837	166	16	featured	feature	VERB
admet-837	166	17	already	already	ADV
admet-837	166	18	optimized	optimize	VERB
admet-837	166	19	atom	atom	NOUN
admet-837	166	20	types	type	NOUN
admet-837	166	21	.	.	PUNCT
admet-837	167	1	by	by	ADP
admet-837	167	2	this	this	PRON
admet-837	167	3	,	,	PUNCT
admet-837	167	4	the	the	DET
admet-837	167	5	number	number	NOUN
admet-837	167	6	of	of	ADP
admet-837	167	7	atom	atom	NOUN
admet-837	167	8	types	type	NOUN
admet-837	167	9	considered	consider	VERB
admet-837	167	10	,	,	PUNCT
admet-837	167	11	and	and	CCONJ
admet-837	167	12	thus	thus	ADV
admet-837	167	13	the	the	DET
admet-837	167	14	complexity	complexity	NOUN
admet-837	167	15	of	of	ADP
admet-837	167	16	compounds	compound	NOUN
admet-837	167	17	increased	increase	VERB
admet-837	167	18	during	during	ADP
admet-837	167	19	the	the	DET
admet-837	167	20	optimization	optimization	NOUN
admet-837	167	21	process	process	NOUN
admet-837	167	22	.	.	PUNCT
admet-837	168	1	atom	atom	NOUN
admet-837	168	2	types	type	NOUN
admet-837	168	3	that	that	PRON
admet-837	168	4	occur	occur	VERB
admet-837	168	5	in	in	ADP
admet-837	168	6	compounds	compound	NOUN
admet-837	168	7	with	with	ADP
admet-837	168	8	a	a	DET
admet-837	168	9	large	large	ADJ
admet-837	168	10	volume	volume	NOUN
admet-837	168	11	of	of	ADP
admet-837	168	12	reference	reference	NOUN
admet-837	168	13	data	datum	NOUN
admet-837	168	14	were	be	AUX
admet-837	168	15	prioritized	prioritize	VERB
admet-837	168	16	in	in	ADP
admet-837	168	17	the	the	DET
admet-837	168	18	order	order	NOUN
admet-837	168	19	of	of	ADP
admet-837	168	20	their	their	PRON
admet-837	168	21	adaptation	adaptation	NOUN
admet-837	168	22	.	.	PUNCT
admet-837	169	1	for	for	ADP
admet-837	169	2	the	the	DET
admet-837	169	3	following	follow	VERB
admet-837	169	4	atom	atom	NOUN
admet-837	169	5	type	type	NOUN
admet-837	169	6	adjustments	adjustment	NOUN
admet-837	169	7	,	,	PUNCT
admet-837	169	8	the	the	DET
admet-837	169	9	number	number	NOUN
admet-837	169	10	and	and	CCONJ
admet-837	169	11	diversity	diversity	NOUN
admet-837	169	12	of	of	ADP
admet-837	169	13	the	the	DET
admet-837	169	14	considered	consider	VERB
admet-837	169	15	components	component	NOUN
admet-837	169	16	thus	thus	ADV
admet-837	169	17	quickly	quickly	ADV
admet-837	169	18	increased	increase	VERB
admet-837	169	19	.	.	PUNCT
admet-837	170	1	in	in	ADP
admet-837	170	2	the	the	DET
admet-837	170	3	following	following	NOUN
admet-837	170	4	,	,	PUNCT
admet-837	170	5	the	the	DET
admet-837	170	6	procedure	procedure	NOUN
admet-837	170	7	of	of	ADP
admet-837	170	8	the	the	DET
admet-837	170	9	adaptation	adaptation	NOUN
admet-837	170	10	will	will	AUX
admet-837	170	11	be	be	AUX
admet-837	170	12	discussed	discuss	VERB
admet-837	170	13	,	,	PUNCT
admet-837	170	14	referring	refer	VERB
admet-837	170	15	to	to	ADP
admet-837	170	16	atom	atom	NOUN
admet-837	170	17	types	type	NOUN
admet-837	170	18	presented	present	VERB
admet-837	170	19	in	in	ADP
admet-837	170	20	table	table	NOUN
admet-837	170	21	1	1	NUM
admet-837	170	22	.	.	PUNCT
admet-837	171	1	figure	figure	NOUN
admet-837	171	2	1	1	NUM
admet-837	171	3	shows	show	VERB
admet-837	171	4	the	the	DET
admet-837	171	5	order	order	NOUN
admet-837	171	6	of	of	ADP
admet-837	171	7	the	the	DET
admet-837	171	8	atom	atom	NOUN
admet-837	171	9	type	type	NOUN
admet-837	171	10	adaptation	adaptation	NOUN
admet-837	171	11	.	.	PUNCT
admet-837	172	1	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	172	2	mecklenfeld	mecklenfeld	PROPN
admet-837	172	3	and	and	CCONJ
admet-837	172	4	raabe	raabe	PROPN
admet-837	172	5	admet	admet	PROPN
admet-837	172	6	&	&	CCONJ
admet-837	172	7	dmpk	dmpk	PROPN
admet-837	172	8	8(3	8(3	NUM
admet-837	172	9	)	)	PUNCT
admet-837	172	10	(	(	PUNCT
admet-837	172	11	2020	2020	NUM
admet-837	172	12	)	)	PUNCT
admet-837	172	13	274	274	NUM
admet-837	172	14	-	-	SYM
admet-837	172	15	296	296	NUM
admet-837	172	16	280	280	NUM
admet-837	172	17	figure	figure	NOUN
admet-837	172	18	1	1	NUM
admet-837	172	19	.	.	PUNCT
admet-837	172	20	illustration	illustration	NOUN
admet-837	172	21	of	of	ADP
admet-837	172	22	the	the	DET
admet-837	172	23	order	order	NOUN
admet-837	172	24	of	of	ADP
admet-837	172	25	the	the	DET
admet-837	172	26	atom	atom	NOUN
admet-837	172	27	type	type	NOUN
admet-837	172	28	adaptation	adaptation	NOUN
admet-837	172	29	with	with	ADP
admet-837	172	30	newly	newly	ADV
admet-837	172	31	defined	define	VERB
admet-837	172	32	atom	atom	NOUN
admet-837	172	33	types	type	NOUN
admet-837	172	34	.	.	PUNCT
admet-837	173	1	at	at	ADP
admet-837	173	2	first	first	ADV
admet-837	173	3	,	,	PUNCT
admet-837	173	4	we	we	PRON
admet-837	173	5	optimized	optimize	VERB
admet-837	173	6	the	the	DET
admet-837	173	7	sp3	sp3	ADJ
admet-837	173	8	hybridized	hybridize	VERB
admet-837	173	9	carbon	carbon	NOUN
admet-837	173	10	in	in	ADP
admet-837	173	11	ring	ring	NOUN
admet-837	173	12	structures	structure	NOUN
admet-837	173	13	(	(	PUNCT
admet-837	173	14	c3r	c3r	NOUN
admet-837	173	15	)	)	PUNCT
admet-837	173	16	,	,	PUNCT
admet-837	173	17	followed	follow	VERB
admet-837	173	18	by	by	ADP
admet-837	173	19	the	the	DET
admet-837	173	20	sp3	sp3	ADJ
admet-837	173	21	hybridized	hybridize	VERB
admet-837	173	22	carbon	carbon	NOUN
admet-837	173	23	in	in	ADP
admet-837	173	24	acyclic	acyclic	ADJ
admet-837	173	25	hydrocarbons	hydrocarbon	NOUN
admet-837	173	26	.	.	PUNCT
admet-837	174	1	the	the	DET
admet-837	174	2	aromatic	aromatic	ADJ
admet-837	174	3	sp2	sp2	NOUN
admet-837	174	4	hybridized	hybridize	VERB
admet-837	174	5	carbon	carbon	NOUN
admet-837	174	6	(	(	PUNCT
admet-837	174	7	ca	ca	NOUN
admet-837	174	8	)	)	PUNCT
admet-837	174	9	was	be	AUX
admet-837	174	10	adapted	adapt	VERB
admet-837	174	11	in	in	ADP
admet-837	174	12	connection	connection	NOUN
admet-837	174	13	with	with	ADP
admet-837	174	14	the	the	DET
admet-837	174	15	subsequent	subsequent	ADJ
admet-837	174	16	oxygen	oxygen	NOUN
admet-837	174	17	type	type	NOUN
admet-837	174	18	in	in	ADP
admet-837	174	19	alcohols	alcohol	NOUN
admet-837	174	20	and	and	CCONJ
admet-837	174	21	phenols	phenol	NOUN
admet-837	174	22	.	.	PUNCT
admet-837	175	1	due	due	ADP
admet-837	175	2	to	to	ADP
admet-837	175	3	the	the	DET
admet-837	175	4	poor	poor	ADJ
admet-837	175	5	performance	performance	NOUN
admet-837	175	6	of	of	ADP
admet-837	175	7	δgsolv	δgsolv	ADJ
admet-837	175	8	predictions	prediction	NOUN
admet-837	175	9	for	for	ADP
admet-837	175	10	both	both	CCONJ
admet-837	175	11	alcohols	alcohol	NOUN
admet-837	175	12	and	and	CCONJ
admet-837	175	13	phenols	phenol	NOUN
admet-837	175	14	,	,	PUNCT
admet-837	175	15	we	we	PRON
admet-837	175	16	decided	decide	VERB
admet-837	175	17	to	to	PART
admet-837	175	18	differentiate	differentiate	VERB
admet-837	175	19	between	between	ADP
admet-837	175	20	an	an	DET
admet-837	175	21	oxygen	oxygen	NOUN
admet-837	175	22	type	type	NOUN
admet-837	175	23	in	in	ADP
admet-837	175	24	alcohols	alcohol	NOUN
admet-837	175	25	(	(	PUNCT
admet-837	175	26	oh	oh	INTJ
admet-837	175	27	)	)	PUNCT
admet-837	175	28	and	and	CCONJ
admet-837	175	29	phenols	phenol	NOUN
admet-837	175	30	(	(	PUNCT
admet-837	175	31	ohp	ohp	NOUN
admet-837	175	32	)	)	PUNCT
admet-837	175	33	.	.	PUNCT
admet-837	176	1	because	because	SCONJ
admet-837	176	2	of	of	ADP
admet-837	176	3	difficulties	difficulty	NOUN
admet-837	176	4	in	in	ADP
admet-837	176	5	representing	represent	VERB
admet-837	176	6	the	the	DET
admet-837	176	7	solvent	solvent	ADJ
admet-837	176	8	n	n	CCONJ
admet-837	176	9	-	-	PUNCT
admet-837	176	10	octanol	octanol	NOUN
admet-837	176	11	,	,	PUNCT
admet-837	176	12	a	a	DET
admet-837	176	13	sp3	sp3	ADJ
admet-837	176	14	hybridized	hybridize	VERB
admet-837	176	15	carbon	carbon	NOUN
admet-837	176	16	(	(	PUNCT
admet-837	176	17	c3	c3	PROPN
admet-837	176	18	)	)	PUNCT
admet-837	176	19	was	be	AUX
admet-837	176	20	introduced	introduce	VERB
admet-837	176	21	as	as	ADP
admet-837	176	22	additional	additional	ADJ
admet-837	176	23	atom	atom	NOUN
admet-837	176	24	type	type	NOUN
admet-837	176	25	.	.	PUNCT
admet-837	177	1	that	that	PRON
admet-837	177	2	is	is	ADV
admet-837	177	3	,	,	PUNCT
admet-837	177	4	we	we	PRON
admet-837	177	5	differentiate	differentiate	VERB
admet-837	177	6	between	between	ADP
admet-837	177	7	the	the	DET
admet-837	177	8	sp3	sp3	ADJ
admet-837	177	9	hybridized	hybridize	VERB
admet-837	177	10	carbons	carbon	NOUN
admet-837	177	11	of	of	ADP
admet-837	177	12	a	a	DET
admet-837	177	13	ch2group	ch2group	NOUN
admet-837	177	14	within	within	ADP
admet-837	177	15	an	an	DET
admet-837	177	16	alkyl	alkyl	NOUN
admet-837	177	17	chain	chain	NOUN
admet-837	177	18	(	(	PUNCT
admet-837	177	19	c3	c3	PROPN
admet-837	177	20	)	)	PUNCT
admet-837	177	21	,	,	PUNCT
admet-837	177	22	the	the	DET
admet-837	177	23	carbons	carbon	NOUN
admet-837	177	24	in	in	ADP
admet-837	177	25	a	a	DET
admet-837	177	26	ch3	ch3	PROPN
admet-837	177	27	-	-	PUNCT
admet-837	177	28	group	group	NOUN
admet-837	177	29	at	at	ADP
admet-837	177	30	the	the	DET
admet-837	177	31	end	end	NOUN
admet-837	177	32	of	of	ADP
admet-837	177	33	an	an	DET
admet-837	177	34	alkyl	alkyl	NOUN
admet-837	177	35	chain	chain	NOUN
admet-837	177	36	(	(	PUNCT
admet-837	177	37	c3e	c3e	PROPN
admet-837	177	38	)	)	PUNCT
admet-837	177	39	,	,	PUNCT
admet-837	177	40	and	and	CCONJ
admet-837	177	41	the	the	DET
admet-837	177	42	c3r	c3r	PROPN
admet-837	177	43	carbon	carbon	NOUN
admet-837	177	44	type	type	NOUN
admet-837	177	45	in	in	ADP
admet-837	177	46	ring	ring	NOUN
admet-837	177	47	structures	structure	NOUN
admet-837	177	48	described	describe	VERB
admet-837	177	49	in	in	ADP
admet-837	177	50	the	the	DET
admet-837	177	51	beginning	beginning	NOUN
admet-837	177	52	.	.	PUNCT
admet-837	178	1	after	after	SCONJ
admet-837	178	2	the	the	DET
admet-837	178	3	adaptation	adaptation	NOUN
admet-837	178	4	of	of	ADP
admet-837	178	5	the	the	DET
admet-837	178	6	oxygen	oxygen	NOUN
admet-837	178	7	type	type	NOUN
admet-837	178	8	in	in	ADP
admet-837	178	9	ethers	ether	NOUN
admet-837	178	10	(	(	PUNCT
admet-837	178	11	os	os	NOUN
admet-837	178	12	)	)	PUNCT
admet-837	178	13	and	and	CCONJ
admet-837	178	14	the	the	DET
admet-837	178	15	chlorine	chlorine	NOUN
admet-837	178	16	atom	atom	NOUN
admet-837	178	17	type	type	NOUN
admet-837	178	18	(	(	PUNCT
admet-837	178	19	cl	cl	NOUN
admet-837	178	20	)	)	PUNCT
admet-837	178	21	,	,	PUNCT
admet-837	178	22	atom	atom	NOUN
admet-837	178	23	types	type	NOUN
admet-837	178	24	for	for	ADP
admet-837	178	25	nitrogen	nitrogen	NOUN
admet-837	178	26	in	in	ADP
admet-837	178	27	arenes	arene	NOUN
admet-837	178	28	(	(	PUNCT
admet-837	178	29	nb	nb	INTJ
admet-837	178	30	)	)	PUNCT
admet-837	178	31	as	as	ADV
admet-837	178	32	well	well	ADV
admet-837	178	33	as	as	ADP
admet-837	178	34	sp2	sp2	NOUN
admet-837	178	35	hybridized	hybridize	VERB
admet-837	178	36	carbon	carbon	NOUN
admet-837	178	37	in	in	ADP
admet-837	178	38	alkenes	alkene	NOUN
admet-837	178	39	(	(	PUNCT
admet-837	178	40	c2	c2	PROPN
admet-837	178	41	)	)	PUNCT
admet-837	178	42	and	and	CCONJ
admet-837	178	43	c	c	X
admet-837	178	44	=	=	NOUN
admet-837	178	45	o	o	NOUN
admet-837	178	46	structures	structure	NOUN
admet-837	178	47	(	(	PUNCT
admet-837	178	48	c	c	NOUN
admet-837	178	49	)	)	PUNCT
admet-837	178	50	were	be	AUX
admet-837	178	51	optimized	optimize	VERB
admet-837	178	52	independently	independently	ADV
admet-837	178	53	.	.	PUNCT
admet-837	179	1	after	after	ADP
admet-837	179	2	the	the	DET
admet-837	179	3	refitting	refitting	NOUN
admet-837	179	4	of	of	ADP
admet-837	179	5	type	type	NOUN
admet-837	179	6	nb	nb	PROPN
admet-837	179	7	,	,	PUNCT
admet-837	179	8	the	the	DET
admet-837	179	9	sp2	sp2	NOUN
admet-837	179	10	nitrogen	nitrogen	NOUN
admet-837	179	11	in	in	ADP
admet-837	179	12	heteroaromatics	heteroaromatic	NOUN
admet-837	179	13	(	(	PUNCT
admet-837	179	14	na	na	NOUN
admet-837	179	15	)	)	PUNCT
admet-837	179	16	was	be	AUX
admet-837	179	17	modified	modify	VERB
admet-837	179	18	.	.	PUNCT
admet-837	180	1	the	the	DET
admet-837	180	2	adaptation	adaptation	NOUN
admet-837	180	3	of	of	ADP
admet-837	180	4	types	type	NOUN
admet-837	180	5	c	c	NOUN
admet-837	180	6	and	and	CCONJ
admet-837	180	7	o	o	PROPN
admet-837	180	8	was	be	AUX
admet-837	180	9	performed	perform	VERB
admet-837	180	10	successively	successively	ADV
admet-837	180	11	for	for	ADP
admet-837	180	12	the	the	DET
admet-837	180	13	description	description	NOUN
admet-837	180	14	of	of	ADP
admet-837	180	15	c	c	NOUN
admet-837	180	16	=	=	NOUN
admet-837	180	17	o	o	X
admet-837	180	18	in	in	ADP
admet-837	180	19	aldehydes	aldehyde	NOUN
admet-837	180	20	,	,	PUNCT
admet-837	180	21	ketones	ketone	NOUN
admet-837	180	22	and	and	CCONJ
admet-837	180	23	esters	ester	NOUN
admet-837	180	24	,	,	PUNCT
admet-837	180	25	the	the	DET
admet-837	180	26	latter	latter	ADJ
admet-837	180	27	featuring	feature	VERB
admet-837	180	28	a	a	DET
admet-837	180	29	newly	newly	ADV
admet-837	180	30	defined	define	VERB
admet-837	180	31	atom	atom	NOUN
admet-837	180	32	type	type	NOUN
admet-837	180	33	ose	ose	NOUN
admet-837	180	34	.	.	PUNCT
admet-837	181	1	after	after	ADP
admet-837	181	2	that	that	PRON
admet-837	181	3	,	,	PUNCT
admet-837	181	4	atom	atom	NOUN
admet-837	181	5	types	type	NOUN
admet-837	181	6	n	n	CCONJ
admet-837	181	7	in	in	ADP
admet-837	181	8	amides	amide	NOUN
admet-837	181	9	and	and	CCONJ
admet-837	181	10	n1	n1	NOUN
admet-837	181	11	in	in	ADP
admet-837	181	12	nitriles	nitrile	NOUN
admet-837	181	13	were	be	AUX
admet-837	181	14	targeted	target	VERB
admet-837	181	15	.	.	PUNCT
admet-837	182	1	for	for	ADP
admet-837	182	2	nitrile	nitrile	ADJ
admet-837	182	3	compounds	compound	NOUN
admet-837	182	4	,	,	PUNCT
admet-837	182	5	both	both	CCONJ
admet-837	182	6	characteristic	characteristic	ADJ
admet-837	182	7	atom	atom	NOUN
admet-837	182	8	types	type	NOUN
admet-837	182	9	n1	n1	PROPN
admet-837	182	10	and	and	CCONJ
admet-837	182	11	c1	c1	PROPN
admet-837	182	12	were	be	AUX
admet-837	182	13	adapted	adapt	VERB
admet-837	182	14	successively	successively	ADV
admet-837	182	15	again	again	ADV
admet-837	182	16	.	.	PUNCT
admet-837	183	1	atom	atom	NOUN
admet-837	183	2	type	type	NOUN
admet-837	183	3	bromine	bromine	NOUN
admet-837	183	4	(	(	PUNCT
admet-837	183	5	br	br	NOUN
admet-837	183	6	)	)	PUNCT
admet-837	183	7	was	be	AUX
admet-837	183	8	adjusted	adjust	VERB
admet-837	183	9	considering	consider	VERB
admet-837	183	10	the	the	DET
admet-837	183	11	optimized	optimize	VERB
admet-837	183	12	ester	ester	NOUN
admet-837	183	13	parameters	parameter	NOUN
admet-837	183	14	,	,	PUNCT
admet-837	183	15	followed	follow	VERB
admet-837	183	16	by	by	ADP
admet-837	183	17	nitrogen	nitrogen	NOUN
admet-837	183	18	in	in	ADP
admet-837	183	19	amines	amine	NOUN
admet-837	183	20	(	(	PUNCT
admet-837	183	21	nh	nh	NOUN
admet-837	183	22	)	)	PUNCT
admet-837	183	23	.	.	PUNCT
admet-837	184	1	the	the	DET
admet-837	184	2	halogen	halogen	PROPN
admet-837	184	3	atom	atom	NOUN
admet-837	184	4	types	type	NOUN
admet-837	184	5	fluorine	fluorine	NOUN
admet-837	184	6	(	(	PUNCT
admet-837	184	7	f	f	NOUN
admet-837	184	8	)	)	PUNCT
admet-837	184	9	and	and	CCONJ
admet-837	184	10	iodine	iodine	NOUN
admet-837	184	11	(	(	PUNCT
admet-837	184	12	i	i	NOUN
admet-837	184	13	)	)	PUNCT
admet-837	184	14	were	be	AUX
admet-837	184	15	reparametrized	reparametrize	VERB
admet-837	184	16	at	at	ADP
admet-837	184	17	the	the	DET
admet-837	184	18	end	end	NOUN
admet-837	184	19	.	.	PUNCT
admet-837	185	1	for	for	ADP
admet-837	185	2	each	each	PRON
admet-837	185	3	of	of	ADP
admet-837	185	4	these	these	DET
admet-837	185	5	atom	atom	NOUN
admet-837	185	6	types	type	NOUN
admet-837	185	7	,	,	PUNCT
admet-837	185	8	the	the	DET
admet-837	185	9	adjustable	adjustable	ADJ
admet-837	185	10	interaction	interaction	NOUN
admet-837	185	11	parameters	parameter	NOUN
admet-837	185	12	ξij	ξij	VERB
admet-837	185	13	and	and	CCONJ
admet-837	185	14	ζij	ζij	VERB
admet-837	185	15	for	for	ADP
admet-837	185	16	the	the	DET
admet-837	185	17	description	description	NOUN
admet-837	185	18	of	of	ADP
admet-837	185	19	interactions	interaction	NOUN
admet-837	185	20	between	between	ADP
admet-837	185	21	any	any	DET
admet-837	185	22	atom	atom	NOUN
admet-837	185	23	type	type	NOUN
admet-837	185	24	i	i	PRON
admet-837	185	25	and	and	CCONJ
admet-837	185	26	the	the	DET
admet-837	185	27	oxygen	oxygen	NOUN
admet-837	185	28	atom	atom	NOUN
admet-837	185	29	type	type	NOUN
admet-837	185	30	in	in	ADP
admet-837	185	31	tip3p	tip3p	NUM
admet-837	185	32	respectively	respectively	ADV
admet-837	185	33	tip4p/2005	tip4p/2005	PROPN
admet-837	185	34	were	be	AUX
admet-837	185	35	optimized	optimize	VERB
admet-837	185	36	analogously	analogously	ADV
admet-837	185	37	.	.	PUNCT
admet-837	186	1	results	result	NOUN
admet-837	186	2	and	and	CCONJ
admet-837	186	3	discussion	discussion	NOUN
admet-837	186	4	evaluation	evaluation	NOUN
admet-837	186	5	of	of	ADP
admet-837	186	6	the	the	DET
admet-837	186	7	refitting	refit	VERB
admet-837	186	8	overall	overall	NOUN
admet-837	186	9	,	,	PUNCT
admet-837	186	10	21	21	NUM
admet-837	186	11	atom	atom	NOUN
admet-837	186	12	types	type	NOUN
admet-837	186	13	respectively	respectively	ADV
admet-837	186	14	42	42	NUM
admet-837	186	15	pairs	pair	NOUN
admet-837	186	16	of	of	ADP
admet-837	186	17	adaptable	adaptable	ADJ
admet-837	186	18	coefficients	coefficient	NOUN
admet-837	186	19	were	be	AUX
admet-837	186	20	adjusted	adjust	VERB
admet-837	186	21	in	in	ADP
admet-837	186	22	the	the	DET
admet-837	186	23	refitting	refit	VERB
admet-837	186	24	process	process	NOUN
admet-837	186	25	.	.	PUNCT
admet-837	187	1	the	the	DET
admet-837	187	2	newly	newly	ADV
admet-837	187	3	derived	derive	VERB
admet-837	187	4	parameters	parameter	NOUN
admet-837	187	5	are	be	AUX
admet-837	187	6	given	give	VERB
admet-837	187	7	in	in	ADP
admet-837	187	8	the	the	DET
admet-837	187	9	supporting	support	VERB
admet-837	187	10	information	information	NOUN
admet-837	187	11	.	.	PUNCT
admet-837	188	1	in	in	ADP
admet-837	188	2	figure	figure	NOUN
admet-837	188	3	2	2	NUM
admet-837	188	4	,	,	PUNCT
admet-837	188	5	simulation	simulation	NOUN
admet-837	188	6	results	result	NOUN
admet-837	188	7	of	of	ADP
admet-837	188	8	the	the	DET
admet-837	188	9	free	free	ADJ
admet-837	188	10	energy	energy	NOUN
admet-837	188	11	of	of	ADP
admet-837	188	12	solvation	solvation	NOUN
admet-837	188	13	δgsolv	δgsolv	NOUN
admet-837	188	14	,	,	PUNCT
admet-837	188	15	simulation	simulation	NOUN
admet-837	188	16	for	for	ADP
admet-837	188	17	the	the	DET
admet-837	188	18	refitting	refit	VERB
admet-837	188	19	data	datum	NOUN
admet-837	188	20	set	set	VERB
admet-837	188	21	are	be	AUX
admet-837	188	22	given	give	VERB
admet-837	188	23	for	for	ADP
admet-837	188	24	gaff	gaff	NOUN
admet-837	188	25	/	/	SYM
admet-837	188	26	resp	resp	NOUN
admet-837	188	27	,	,	PUNCT
admet-837	188	28	gaff	gaff	NOUN
admet-837	188	29	/	/	SYM
admet-837	188	30	ipolq	ipolq	NOUN
admet-837	188	31	-	-	PUNCT
admet-837	188	32	mod	mod	NOUN
admet-837	188	33	and	and	CCONJ
admet-837	188	34	gaff	gaff	NOUN
admet-837	188	35	/	/	SYM
admet-837	188	36	ipolq	ipolq	NOUN
admet-837	188	37	-	-	PUNCT
admet-837	188	38	mod+lj	mod+lj	NOUN
admet-837	188	39	-	-	NOUN
admet-837	188	40	fit	fit	ADJ
admet-837	188	41	with	with	ADP
admet-837	188	42	respect	respect	NOUN
admet-837	188	43	to	to	ADP
admet-837	188	44	experimental	experimental	ADJ
admet-837	188	45	data	datum	NOUN
admet-837	188	46	δgsolv	δgsolv	ADJ
admet-837	188	47	,	,	PUNCT
admet-837	188	48	experiment	experiment	NOUN
admet-837	188	49	[	[	X
admet-837	188	50	92,93,99,100	92,93,99,100	NUM
admet-837	188	51	]	]	X
admet-837	188	52	.	.	PUNCT
admet-837	189	1	the	the	DET
admet-837	189	2	diagram	diagram	NOUN
admet-837	189	3	highlights	highlight	VERB
admet-837	189	4	the	the	DET
admet-837	189	5	broad	broad	ADJ
admet-837	189	6	deviations	deviation	NOUN
admet-837	189	7	of	of	ADP
admet-837	189	8	the	the	DET
admet-837	189	9	results	result	NOUN
admet-837	189	10	especially	especially	ADV
admet-837	189	11	for	for	ADP
admet-837	189	12	gaff	gaff	NOUN
admet-837	189	13	/	/	SYM
admet-837	189	14	ipolq	ipolq	NOUN
admet-837	189	15	-	-	PUNCT
admet-837	189	16	mod	mod	NOUN
admet-837	189	17	and	and	CCONJ
admet-837	189	18	to	to	ADP
admet-837	189	19	a	a	DET
admet-837	189	20	minor	minor	ADJ
admet-837	189	21	degree	degree	NOUN
admet-837	189	22	also	also	ADV
admet-837	189	23	for	for	ADP
admet-837	189	24	gaff	gaff	NOUN
admet-837	189	25	/	/	SYM
admet-837	189	26	resp	resp	NOUN
admet-837	189	27	,	,	PUNCT
admet-837	189	28	while	while	SCONJ
admet-837	189	29	results	result	NOUN
admet-837	189	30	for	for	ADP
admet-837	189	31	gaff	gaff	NOUN
admet-837	189	32	/	/	SYM
admet-837	189	33	ipolq	ipolq	NOUN
admet-837	189	34	-	-	PUNCT
admet-837	189	35	mod+lj	mod+lj	NOUN
admet-837	189	36	-	-	PUNCT
admet-837	189	37	fit	fit	ADJ
admet-837	189	38	show	show	NOUN
admet-837	189	39	significant	significant	ADJ
admet-837	189	40	better	well	ADJ
admet-837	189	41	agreement	agreement	NOUN
admet-837	189	42	with	with	ADP
admet-837	189	43	the	the	DET
admet-837	189	44	experimental	experimental	ADJ
admet-837	189	45	data	datum	NOUN
admet-837	189	46	.	.	PUNCT
admet-837	190	1	admet	admet	PROPN
admet-837	190	2	&	&	CCONJ
admet-837	190	3	dmpk	dmpk	PROPN
admet-837	190	4	8(3	8(3	NUM
admet-837	190	5	)	)	PUNCT
admet-837	190	6	(	(	PUNCT
admet-837	190	7	2020	2020	NUM
admet-837	190	8	)	)	PUNCT
admet-837	190	9	274	274	NUM
admet-837	190	10	-	-	SYM
admet-837	190	11	296	296	NUM
admet-837	190	12	gaff	gaff	NOUN
admet-837	190	13	/	/	SYM
admet-837	190	14	ipolq	ipolq	NOUN
admet-837	190	15	-	-	PUNCT
admet-837	190	16	mod+lj	mod+lj	NOUN
admet-837	190	17	-	-	NOUN
admet-837	190	18	fit	fit	ADJ
admet-837	190	19	for	for	ADP
admet-837	190	20	solvation	solvation	NOUN
admet-837	190	21	free	free	ADJ
admet-837	190	22	energy	energy	NOUN
admet-837	190	23	predictions	prediction	NOUN
admet-837	190	24	doi	doi	NOUN
admet-837	190	25	:	:	PUNCT
admet-837	190	26	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	190	27	281	281	NUM
admet-837	190	28	figure	figure	NOUN
admet-837	190	29	2	2	NUM
admet-837	190	30	.	.	PUNCT
admet-837	190	31	comparison	comparison	NOUN
admet-837	190	32	of	of	ADP
admet-837	190	33	solvation	solvation	NOUN
admet-837	190	34	free	free	ADJ
admet-837	190	35	energies	energy	NOUN
admet-837	190	36	δgsolv	δgsolv	ADJ
admet-837	190	37	,	,	PUNCT
admet-837	190	38	simulation	simulation	NOUN
admet-837	190	39	vs.	vs.	ADP
admet-837	190	40	experimental	experimental	PROPN
admet-837	190	41	data	datum	NOUN
admet-837	190	42	δgsolv	δgsolv	PROPN
admet-837	190	43	,	,	PUNCT
admet-837	190	44	experiment	experiment	NOUN
admet-837	190	45	[	[	X
admet-837	190	46	92,93,99,100	92,93,99,100	NUM
admet-837	190	47	]	]	PUNCT
admet-837	190	48	from	from	ADP
admet-837	190	49	the	the	DET
admet-837	190	50	refitting	refit	VERB
admet-837	190	51	data	datum	NOUN
admet-837	190	52	set	set	VERB
admet-837	190	53	.	.	PUNCT
admet-837	191	1	the	the	DET
admet-837	191	2	results	result	NOUN
admet-837	191	3	are	be	AUX
admet-837	191	4	represented	represent	VERB
admet-837	191	5	by	by	ADP
admet-837	191	6	blue	blue	ADJ
admet-837	191	7	circles	circle	NOUN
admet-837	191	8	for	for	ADP
admet-837	191	9	gaff	gaff	NOUN
admet-837	191	10	/	/	SYM
admet-837	191	11	resp	resp	NOUN
admet-837	191	12	,	,	PUNCT
admet-837	191	13	red	red	ADJ
admet-837	191	14	squares	square	NOUN
admet-837	191	15	for	for	ADP
admet-837	191	16	gaff	gaff	NOUN
admet-837	191	17	/	/	SYM
admet-837	191	18	ipolq	ipolq	NOUN
admet-837	191	19	-	-	PUNCT
admet-837	191	20	mod	mod	NOUN
admet-837	191	21	and	and	CCONJ
admet-837	191	22	green	green	ADJ
admet-837	191	23	triangles	triangle	NOUN
admet-837	191	24	for	for	ADP
admet-837	191	25	gaff	gaff	NOUN
admet-837	191	26	/	/	SYM
admet-837	191	27	ipolqmod+lj	ipolqmod+lj	NOUN
admet-837	191	28	-	-	NOUN
admet-837	191	29	fit	fit	ADJ
admet-837	191	30	.	.	PUNCT
admet-837	192	1	rmsd	rmsd	PROPN
admet-837	192	2	and	and	CCONJ
admet-837	192	3	mae	mae	PROPN
admet-837	192	4	deviations	deviation	NOUN
admet-837	192	5	as	as	ADV
admet-837	192	6	well	well	ADV
admet-837	192	7	as	as	ADP
admet-837	192	8	the	the	DET
admet-837	192	9	linear	linear	ADJ
admet-837	192	10	regression	regression	NOUN
admet-837	192	11	fits	fit	NOUN
admet-837	192	12	are	be	AUX
admet-837	192	13	summarized	summarize	VERB
admet-837	192	14	in	in	ADP
admet-837	192	15	table	table	NOUN
admet-837	192	16	3	3	NUM
admet-837	192	17	.	.	PUNCT
admet-837	193	1	the	the	DET
admet-837	193	2	table	table	NOUN
admet-837	193	3	highlights	highlight	NOUN
admet-837	193	4	that	that	PRON
admet-837	193	5	the	the	DET
admet-837	193	6	rmsd	rmsd	ADJ
admet-837	193	7	value	value	NOUN
admet-837	193	8	of	of	ADP
admet-837	193	9	gaff	gaff	NOUN
admet-837	193	10	/	/	SYM
admet-837	193	11	ipolq	ipolq	NOUN
admet-837	193	12	-	-	PUNCT
admet-837	193	13	mod+lj	mod+lj	NOUN
admet-837	193	14	-	-	ADJ
admet-837	193	15	fit	fit	NOUN
admet-837	193	16	has	have	AUX
admet-837	193	17	been	be	AUX
admet-837	193	18	decreased	decrease	VERB
admet-837	193	19	by	by	ADP
admet-837	193	20	approximately	approximately	ADV
admet-837	193	21	2	2	NUM
admet-837	193	22	kj	kj	PROPN
admet-837	193	23	/	/	SYM
admet-837	193	24	mol	mol	ADP
admet-837	193	25	respectively	respectively	ADV
admet-837	193	26	3	3	NUM
admet-837	193	27	kj	kj	PROPN
admet-837	193	28	/	/	SYM
admet-837	193	29	mol	mol	NOUN
admet-837	193	30	compared	compare	VERB
admet-837	193	31	to	to	ADP
admet-837	193	32	gaff	gaff	VERB
admet-837	193	33	/	/	SYM
admet-837	193	34	resp	resp	NOUN
admet-837	193	35	and	and	CCONJ
admet-837	193	36	gaff	gaff	NOUN
admet-837	193	37	/	/	SYM
admet-837	193	38	ipolq	ipolq	NOUN
admet-837	193	39	-	-	PUNCT
admet-837	193	40	mod	mod	NOUN
admet-837	193	41	.	.	PUNCT
admet-837	194	1	furthermore	furthermore	ADV
admet-837	194	2	,	,	PUNCT
admet-837	194	3	both	both	CCONJ
admet-837	194	4	the	the	DET
admet-837	194	5	slope	slope	NOUN
admet-837	194	6	m	m	NOUN
admet-837	194	7	of	of	ADP
admet-837	194	8	the	the	DET
admet-837	194	9	linear	linear	ADJ
admet-837	194	10	function	function	NOUN
admet-837	194	11	and	and	CCONJ
admet-837	194	12	the	the	DET
admet-837	194	13	pearson	pearson	PROPN
admet-837	194	14	coefficient	coefficient	NOUN
admet-837	194	15	r	r	NOUN
admet-837	194	16	are	be	AUX
admet-837	194	17	closest	close	ADJ
admet-837	194	18	to	to	ADP
admet-837	194	19	1	1	NUM
admet-837	194	20	.	.	PUNCT
admet-837	194	21	table	table	NOUN
admet-837	194	22	3	3	NUM
admet-837	194	23	.	.	PUNCT
admet-837	195	1	summary	summary	NOUN
admet-837	195	2	of	of	ADP
admet-837	195	3	the	the	DET
admet-837	195	4	evaluation	evaluation	NOUN
admet-837	195	5	of	of	ADP
admet-837	195	6	free	free	ADJ
admet-837	195	7	energy	energy	NOUN
admet-837	195	8	results	result	NOUN
admet-837	195	9	from	from	ADP
admet-837	195	10	the	the	DET
admet-837	195	11	refitting	refit	VERB
admet-837	195	12	data	datum	NOUN
admet-837	195	13	set	set	VERB
admet-837	195	14	.	.	PUNCT
admet-837	196	1	besides	besides	SCONJ
admet-837	196	2	the	the	DET
admet-837	196	3	root	root	NOUN
admet-837	196	4	-	-	PUNCT
admet-837	196	5	mean	mean	ADJ
admet-837	196	6	-	-	PUNCT
admet-837	196	7	square	square	NOUN
admet-837	196	8	deviations	deviation	NOUN
admet-837	196	9	(	(	PUNCT
admet-837	196	10	rmsd	rmsd	NOUN
admet-837	196	11	)	)	PUNCT
admet-837	196	12	and	and	CCONJ
admet-837	196	13	the	the	DET
admet-837	196	14	mean	mean	ADJ
admet-837	196	15	absolute	absolute	ADJ
admet-837	196	16	errors	error	NOUN
admet-837	196	17	(	(	PUNCT
admet-837	196	18	mae	mae	PROPN
admet-837	196	19	)	)	PUNCT
admet-837	196	20	,	,	PUNCT
admet-837	196	21	the	the	DET
admet-837	196	22	slopes	slope	NOUN
admet-837	196	23	m	m	VERB
admet-837	196	24	of	of	ADP
admet-837	196	25	the	the	DET
admet-837	196	26	linear	linear	ADJ
admet-837	196	27	fitting	fitting	ADJ
admet-837	196	28	curves	curve	NOUN
admet-837	196	29	with	with	ADP
admet-837	196	30	corresponding	correspond	VERB
admet-837	196	31	pearson	pearson	NOUN
admet-837	196	32	correlation	correlation	NOUN
admet-837	196	33	coefficients	coefficient	NOUN
admet-837	196	34	r	r	NOUN
admet-837	196	35	are	be	AUX
admet-837	196	36	given	give	VERB
admet-837	196	37	.	.	PUNCT
admet-837	197	1	for	for	ADP
admet-837	197	2	a	a	DET
admet-837	197	3	better	well	ADJ
admet-837	197	4	comparison	comparison	NOUN
admet-837	197	5	with	with	ADP
admet-837	197	6	gaff	gaff	NOUN
admet-837	197	7	/	/	SYM
admet-837	197	8	resp	resp	NOUN
admet-837	197	9	,	,	PUNCT
admet-837	197	10	additional	additional	ADJ
admet-837	197	11	values	value	NOUN
admet-837	197	12	for	for	ADP
admet-837	197	13	gaff	gaff	NOUN
admet-837	197	14	/	/	SYM
admet-837	197	15	ipolq	ipolq	NOUN
admet-837	197	16	-	-	PUNCT
admet-837	197	17	mod	mod	NOUN
admet-837	197	18	and	and	CCONJ
admet-837	197	19	gaff	gaff	NOUN
admet-837	197	20	/	/	SYM
admet-837	197	21	ipolq	ipolq	NOUN
admet-837	197	22	-	-	PUNCT
admet-837	197	23	mod+lj	mod+lj	NOUN
admet-837	197	24	-	-	ADJ
admet-837	197	25	fit	fit	NOUN
admet-837	197	26	are	be	AUX
admet-837	197	27	stated	state	VERB
admet-837	197	28	in	in	ADP
admet-837	197	29	brackets	bracket	NOUN
admet-837	197	30	that	that	PRON
admet-837	197	31	exclude	exclude	VERB
admet-837	197	32	iodine	iodine	NOUN
admet-837	197	33	compounds	compound	NOUN
admet-837	197	34	.	.	PUNCT
admet-837	198	1	gaff	gaff	NOUN
admet-837	198	2	/	/	SYM
admet-837	198	3	resp	resp	NOUN
admet-837	198	4	gaff	gaff	NOUN
admet-837	198	5	/	/	SYM
admet-837	198	6	ipolq	ipolq	NOUN
admet-837	198	7	-	-	PUNCT
admet-837	198	8	mod	mod	NOUN
admet-837	198	9	gaff	gaff	NOUN
admet-837	198	10	/	/	SYM
admet-837	198	11	ipolq	ipolq	NOUN
admet-837	198	12	-	-	PUNCT
admet-837	198	13	mod+lj	mod+lj	NOUN
admet-837	198	14	-	-	ADJ
admet-837	198	15	fit	fit	ADJ
admet-837	198	16	rmsd	rmsd	NOUN
admet-837	198	17	in	in	ADP
admet-837	198	18	kj	kj	PROPN
admet-837	198	19	/	/	SYM
admet-837	198	20	mol	mol	ADP
admet-837	198	21	4.64	4.64	NUM
admet-837	198	22	5.39	5.39	NUM
admet-837	198	23	(	(	PUNCT
admet-837	198	24	5.49	5.49	NUM
admet-837	198	25	)	)	PUNCT
admet-837	198	26	2.39	2.39	NUM
admet-837	198	27	(	(	PUNCT
admet-837	198	28	2.43	2.43	NUM
admet-837	198	29	)	)	PUNCT
admet-837	198	30	mae	mae	PROPN
admet-837	198	31	in	in	ADP
admet-837	198	32	kj	kj	PROPN
admet-837	198	33	/	/	SYM
admet-837	198	34	mol	mol	ADP
admet-837	198	35	3.52	3.52	NUM
admet-837	198	36	3.93	3.93	NUM
admet-837	198	37	(	(	PUNCT
admet-837	198	38	4.00	4.00	NUM
admet-837	198	39	)	)	PUNCT
admet-837	198	40	1.77	1.77	NUM
admet-837	198	41	(	(	PUNCT
admet-837	198	42	1.79	1.79	NUM
admet-837	198	43	)	)	PUNCT
admet-837	198	44	slope	slope	NOUN
admet-837	198	45	m	m	VERB
admet-837	198	46	0.9511	0.9511	NUM
admet-837	198	47	1.0452	1.0452	NUM
admet-837	198	48	(	(	PUNCT
admet-837	198	49	1.0397	1.0397	NUM
admet-837	198	50	)	)	PUNCT
admet-837	198	51	1.0083	1.0083	NUM
admet-837	198	52	(	(	PUNCT
admet-837	198	53	1.0085	1.0085	NUM
admet-837	198	54	)	)	PUNCT
admet-837	198	55	pearson	pearson	NOUN
admet-837	199	1	r	r	NOUN
admet-837	199	2	0.9438	0.9438	NUM
admet-837	199	3	0.9350	0.9350	NUM
admet-837	199	4	(	(	PUNCT
admet-837	199	5	0.9340	0.9340	NUM
admet-837	199	6	)	)	PUNCT
admet-837	199	7	0.9850	0.9850	NUM
admet-837	199	8	(	(	PUNCT
admet-837	199	9	0.9848	0.9848	NUM
admet-837	199	10	)	)	PUNCT
admet-837	199	11	in	in	ADP
admet-837	199	12	figure	figure	NOUN
admet-837	199	13	3	3	NUM
admet-837	199	14	,	,	PUNCT
admet-837	199	15	rmsd	rmsd	NOUN
admet-837	199	16	-	-	PUNCT
admet-837	199	17	values	value	NOUN
admet-837	199	18	are	be	AUX
admet-837	199	19	given	give	VERB
admet-837	199	20	for	for	ADP
admet-837	199	21	solvation	solvation	NOUN
admet-837	199	22	free	free	ADJ
admet-837	199	23	energy	energy	NOUN
admet-837	199	24	results	result	NOUN
admet-837	199	25	clustered	cluster	VERB
admet-837	199	26	by	by	ADP
admet-837	199	27	substance	substance	NOUN
admet-837	199	28	groups	group	NOUN
admet-837	199	29	of	of	ADP
admet-837	199	30	solutes	solute	NOUN
admet-837	199	31	respectively	respectively	ADV
admet-837	199	32	solvents	solvent	NOUN
admet-837	199	33	.	.	PUNCT
admet-837	200	1	the	the	DET
admet-837	200	2	arrangement	arrangement	NOUN
admet-837	200	3	by	by	ADP
admet-837	200	4	solutes	solute	NOUN
admet-837	200	5	in	in	ADP
admet-837	200	6	diagram	diagram	NOUN
admet-837	200	7	a	a	NOUN
admet-837	200	8	)	)	PUNCT
admet-837	200	9	demonstrates	demonstrate	VERB
admet-837	200	10	that	that	DET
admet-837	200	11	gaff	gaff	NOUN
admet-837	200	12	/	/	SYM
admet-837	200	13	ipolq	ipolq	NOUN
admet-837	200	14	-	-	PUNCT
admet-837	200	15	mod+lj	mod+lj	NOUN
admet-837	200	16	-	-	PUNCT
admet-837	200	17	fit	fit	ADJ
admet-837	200	18	yields	yield	NOUN
admet-837	200	19	better	well	ADJ
admet-837	200	20	results	result	NOUN
admet-837	200	21	than	than	ADP
admet-837	200	22	gaff	gaff	NOUN
admet-837	200	23	/	/	SYM
admet-837	200	24	resp	resp	NOUN
admet-837	200	25	for	for	ADP
admet-837	200	26	all	all	DET
admet-837	200	27	groups	group	NOUN
admet-837	200	28	except	except	SCONJ
admet-837	200	29	for	for	ADP
admet-837	200	30	azoles	azole	NOUN
admet-837	200	31	and	and	CCONJ
admet-837	200	32	indoles	indole	NOUN
admet-837	200	33	,	,	PUNCT
admet-837	200	34	as	as	ADV
admet-837	200	35	well	well	ADV
admet-837	200	36	as	as	ADP
admet-837	200	37	aldehydes	aldehyde	NOUN
admet-837	200	38	and	and	CCONJ
admet-837	200	39	ketones	ketone	NOUN
admet-837	200	40	.	.	PUNCT
admet-837	201	1	however	however	ADV
admet-837	201	2	,	,	PUNCT
admet-837	201	3	the	the	DET
admet-837	201	4	performance	performance	NOUN
admet-837	201	5	for	for	ADP
admet-837	201	6	azoles	azole	NOUN
admet-837	201	7	and	and	CCONJ
admet-837	201	8	indoles	indole	NOUN
admet-837	201	9	is	be	AUX
admet-837	201	10	almost	almost	ADV
admet-837	201	11	equal	equal	ADJ
admet-837	201	12	,	,	PUNCT
admet-837	201	13	while	while	SCONJ
admet-837	201	14	the	the	DET
admet-837	201	15	rmsd	rmsd	NOUN
admet-837	201	16	value	value	NOUN
admet-837	201	17	for	for	ADP
admet-837	201	18	aldehydes	aldehyde	NOUN
admet-837	201	19	and	and	CCONJ
admet-837	201	20	ketones	ketone	NOUN
admet-837	201	21	lies	lie	VERB
admet-837	201	22	well	well	ADV
admet-837	201	23	below	below	ADP
admet-837	201	24	its	its	PRON
admet-837	201	25	total	total	ADJ
admet-837	201	26	rmsd	rmsd	NOUN
admet-837	201	27	value	value	NOUN
admet-837	201	28	,	,	PUNCT
admet-837	201	29	indicated	indicate	VERB
admet-837	201	30	by	by	ADP
admet-837	201	31	the	the	DET
admet-837	201	32	horizontal	horizontal	ADJ
admet-837	201	33	dash	dash	NOUN
admet-837	201	34	-	-	PUNCT
admet-837	201	35	dotted	dot	VERB
admet-837	201	36	line	line	NOUN
admet-837	201	37	.	.	PUNCT
admet-837	202	1	the	the	DET
admet-837	202	2	comparison	comparison	NOUN
admet-837	202	3	with	with	ADP
admet-837	202	4	gaff	gaff	NOUN
admet-837	202	5	/	/	SYM
admet-837	202	6	ipolq	ipolq	NOUN
admet-837	202	7	-	-	PUNCT
admet-837	202	8	mod	mod	NOUN
admet-837	202	9	further	far	ADV
admet-837	202	10	shows	show	VERB
admet-837	202	11	better	well	ADJ
admet-837	202	12	performance	performance	NOUN
admet-837	202	13	for	for	ADP
admet-837	202	14	all	all	DET
admet-837	202	15	groups	group	NOUN
admet-837	202	16	but	but	CCONJ
admet-837	202	17	bromine	bromine	NOUN
admet-837	202	18	compounds	compound	NOUN
admet-837	202	19	,	,	PUNCT
admet-837	202	20	while	while	SCONJ
admet-837	202	21	the	the	DET
admet-837	202	22	corresponding	correspond	VERB
admet-837	202	23	rmsd	rmsd	NOUN
admet-837	202	24	is	be	AUX
admet-837	202	25	again	again	ADV
admet-837	202	26	smaller	small	ADJ
admet-837	202	27	than	than	ADP
admet-837	202	28	the	the	DET
admet-837	202	29	overall	overall	ADJ
admet-837	202	30	rmsd	rmsd	NOUN
admet-837	202	31	.	.	PUNCT
admet-837	203	1	regarding	regard	VERB
admet-837	203	2	the	the	DET
admet-837	203	3	deviations	deviation	NOUN
admet-837	203	4	by	by	ADP
admet-837	203	5	solvent	solvent	NOUN
admet-837	203	6	in	in	ADP
admet-837	203	7	diagram	diagram	PROPN
admet-837	203	8	b	b	PROPN
admet-837	203	9	)	)	PUNCT
admet-837	203	10	,	,	PUNCT
admet-837	203	11	gaff	gaff	NOUN
admet-837	203	12	/	/	SYM
admet-837	203	13	ipolq	ipolq	NOUN
admet-837	203	14	-	-	PUNCT
admet-837	203	15	mod+lj	mod+lj	NOUN
admet-837	203	16	-	-	ADJ
admet-837	203	17	fit	fit	ADJ
admet-837	203	18	describes	describe	VERB
admet-837	203	19	phenols	phenol	NOUN
admet-837	203	20	rather	rather	ADV
admet-837	203	21	poorly	poorly	ADV
admet-837	203	22	compared	compare	VERB
admet-837	203	23	to	to	PART
admet-837	203	24	gaff	gaff	VERB
admet-837	203	25	/	/	SYM
admet-837	203	26	resp	resp	NOUN
admet-837	203	27	and	and	CCONJ
admet-837	203	28	gaff	gaff	NOUN
admet-837	203	29	/	/	SYM
admet-837	203	30	ipolq	ipolq	NOUN
admet-837	203	31	-	-	PUNCT
admet-837	203	32	mod	mod	NOUN
admet-837	203	33	,	,	PUNCT
admet-837	203	34	while	while	SCONJ
admet-837	203	35	this	this	PRON
admet-837	203	36	is	be	AUX
admet-837	203	37	distinctively	distinctively	ADV
admet-837	203	38	reversed	reverse	VERB
admet-837	203	39	for	for	ADP
admet-837	203	40	the	the	DET
admet-837	203	41	grouping	grouping	NOUN
admet-837	203	42	by	by	ADP
admet-837	203	43	solutes	solute	NOUN
admet-837	203	44	.	.	PUNCT
admet-837	204	1	this	this	PRON
admet-837	204	2	is	be	AUX
admet-837	204	3	analogous	analogous	ADJ
admet-837	204	4	to	to	ADP
admet-837	204	5	iodine	iodine	VERB
admet-837	204	6	compounds	compound	NOUN
admet-837	204	7	and	and	CCONJ
admet-837	204	8	gaff	gaff	NOUN
admet-837	204	9	/	/	SYM
admet-837	204	10	ipolq	ipolq	NOUN
admet-837	204	11	-	-	PUNCT
admet-837	204	12	mod	mod	NOUN
admet-837	204	13	.	.	PUNCT
admet-837	205	1	for	for	ADP
admet-837	205	2	all	all	DET
admet-837	205	3	the	the	DET
admet-837	205	4	other	other	ADJ
admet-837	205	5	groups	group	NOUN
admet-837	205	6	,	,	PUNCT
admet-837	205	7	gaff	gaff	NOUN
admet-837	205	8	/	/	SYM
admet-837	205	9	ipolq	ipolq	NOUN
admet-837	205	10	-	-	PUNCT
admet-837	205	11	mod+lj	mod+lj	NOUN
admet-837	205	12	-	-	PUNCT
admet-837	205	13	fit	fit	ADJ
admet-837	205	14	yields	yield	NOUN
admet-837	205	15	smaller	small	ADJ
admet-837	205	16	rmsd	rmsd	NOUN
admet-837	205	17	deviations	deviation	NOUN
admet-837	205	18	.	.	PUNCT
admet-837	206	1	that	that	PRON
admet-837	206	2	is	is	ADV
admet-837	206	3	,	,	PUNCT
admet-837	206	4	the	the	DET
admet-837	206	5	performance	performance	NOUN
admet-837	206	6	of	of	ADP
admet-837	206	7	gaff	gaff	NOUN
admet-837	206	8	/	/	SYM
admet-837	206	9	ipolq	ipolq	NOUN
admet-837	206	10	-	-	PUNCT
admet-837	206	11	mod+lj	mod+lj	NOUN
admet-837	206	12	-	-	ADJ
admet-837	206	13	fit	fit	NOUN
admet-837	206	14	is	be	AUX
admet-837	206	15	much	much	ADV
admet-837	206	16	more	more	ADV
admet-837	206	17	homogenous	homogenous	ADJ
admet-837	206	18	for	for	ADP
admet-837	206	19	both	both	CCONJ
admet-837	206	20	solute	solute	NOUN
admet-837	206	21	and	and	CCONJ
admet-837	206	22	solvent	solvent	ADJ
admet-837	206	23	groups	group	NOUN
admet-837	206	24	compared	compare	VERB
admet-837	206	25	to	to	ADP
admet-837	206	26	gaff	gaff	VERB
admet-837	206	27	/	/	SYM
admet-837	206	28	resp	resp	NOUN
admet-837	206	29	and	and	CCONJ
admet-837	206	30	gaff	gaff	NOUN
admet-837	206	31	/	/	SYM
admet-837	206	32	ipolq	ipolq	NOUN
admet-837	206	33	-	-	PUNCT
admet-837	206	34	mod	mod	NOUN
admet-837	206	35	.	.	PUNCT
admet-837	207	1	while	while	SCONJ
admet-837	207	2	these	these	PRON
admet-837	207	3	exhibit	exhibit	VERB
admet-837	207	4	individual	individual	ADJ
admet-837	207	5	weaknesses	weakness	NOUN
admet-837	207	6	,	,	PUNCT
admet-837	207	7	for	for	ADP
admet-837	207	8	example	example	NOUN
admet-837	207	9	in	in	ADP
admet-837	207	10	the	the	DET
admet-837	207	11	description	description	NOUN
admet-837	207	12	of	of	ADP
admet-837	207	13	azines	azine	NOUN
admet-837	207	14	&	&	CCONJ
admet-837	207	15	diazoles	diazole	NOUN
admet-837	207	16	,	,	PUNCT
admet-837	207	17	esters	ester	NOUN
admet-837	207	18	,	,	PUNCT
admet-837	207	19	amides	amide	NOUN
admet-837	207	20	and	and	CCONJ
admet-837	207	21	nitriles	nitrile	NOUN
admet-837	207	22	,	,	PUNCT
admet-837	207	23	the	the	DET
admet-837	207	24	level	level	NOUN
admet-837	207	25	of	of	ADP
admet-837	207	26	accuracy	accuracy	NOUN
admet-837	207	27	for	for	ADP
admet-837	207	28	gaff	gaff	NOUN
admet-837	207	29	/	/	SYM
admet-837	207	30	ipolq	ipolq	NOUN
admet-837	207	31	-	-	PUNCT
admet-837	207	32	mod+lj	mod+lj	NOUN
admet-837	207	33	-	-	ADJ
admet-837	207	34	fit	fit	NOUN
admet-837	207	35	remains	remain	VERB
admet-837	207	36	nearly	nearly	ADV
admet-837	207	37	constant	constant	ADJ
admet-837	207	38	for	for	ADP
admet-837	207	39	the	the	DET
admet-837	207	40	δgsolv	δgsolv	ADJ
admet-837	207	41	refitting	refit	VERB
admet-837	207	42	data	datum	NOUN
admet-837	207	43	set	set	VERB
admet-837	207	44	.	.	PUNCT
admet-837	208	1	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	208	2	mecklenfeld	mecklenfeld	PROPN
admet-837	208	3	and	and	CCONJ
admet-837	208	4	raabe	raabe	PROPN
admet-837	208	5	admet	admet	PROPN
admet-837	208	6	&	&	CCONJ
admet-837	208	7	dmpk	dmpk	PROPN
admet-837	208	8	8(3	8(3	NUM
admet-837	208	9	)	)	PUNCT
admet-837	208	10	(	(	PUNCT
admet-837	208	11	2020	2020	NUM
admet-837	208	12	)	)	PUNCT
admet-837	208	13	274	274	NUM
admet-837	208	14	-	-	SYM
admet-837	208	15	296	296	NUM
admet-837	208	16	282	282	NUM
admet-837	208	17	figure	figure	NOUN
admet-837	208	18	3	3	NUM
admet-837	208	19	.	.	NOUN
admet-837	208	20	comparison	comparison	NOUN
admet-837	208	21	of	of	ADP
admet-837	208	22	rmsd	rmsd	NOUN
admet-837	208	23	-	-	PUNCT
admet-837	208	24	values	value	NOUN
admet-837	208	25	for	for	ADP
admet-837	208	26	the	the	DET
admet-837	208	27	solvation	solvation	NOUN
admet-837	208	28	free	free	ADJ
admet-837	208	29	energy	energy	NOUN
admet-837	208	30	results	result	NOUN
admet-837	208	31	from	from	ADP
admet-837	208	32	the	the	DET
admet-837	208	33	refitting	refit	VERB
admet-837	208	34	data	datum	NOUN
admet-837	208	35	set	set	VERB
admet-837	208	36	obtained	obtain	VERB
admet-837	208	37	with	with	ADP
admet-837	208	38	the	the	DET
admet-837	208	39	various	various	ADJ
admet-837	208	40	model	model	NOUN
admet-837	208	41	parameters	parameter	NOUN
admet-837	208	42	.	.	PUNCT
admet-837	209	1	in	in	ADP
admet-837	209	2	diagram	diagram	NOUN
admet-837	209	3	a	a	PRON
admet-837	209	4	)	)	PUNCT
admet-837	209	5	,	,	PUNCT
admet-837	209	6	rmsd	rmsd	NOUN
admet-837	209	7	values	value	NOUN
admet-837	209	8	are	be	AUX
admet-837	209	9	given	give	VERB
admet-837	209	10	aggregated	aggregate	VERB
admet-837	209	11	by	by	ADP
admet-837	209	12	substance	substance	NOUN
admet-837	209	13	groups	group	NOUN
admet-837	209	14	in	in	ADP
admet-837	209	15	solutes	solute	NOUN
admet-837	209	16	,	,	PUNCT
admet-837	209	17	while	while	SCONJ
admet-837	209	18	in	in	ADP
admet-837	209	19	diagram	diagram	NOUN
admet-837	209	20	b	b	PROPN
admet-837	209	21	)	)	PUNCT
admet-837	209	22	,	,	PUNCT
admet-837	209	23	rmsd	rmsd	NOUN
admet-837	209	24	values	value	NOUN
admet-837	209	25	are	be	AUX
admet-837	209	26	given	give	VERB
admet-837	209	27	by	by	ADP
admet-837	209	28	substance	substance	NOUN
admet-837	209	29	groups	group	NOUN
admet-837	209	30	in	in	ADP
admet-837	209	31	solvents	solvent	NOUN
admet-837	209	32	.	.	PUNCT
admet-837	210	1	blue	blue	ADJ
admet-837	210	2	full	full	ADJ
admet-837	210	3	bars	bar	NOUN
admet-837	210	4	refer	refer	VERB
admet-837	210	5	to	to	ADP
admet-837	210	6	gaff	gaff	NOUN
admet-837	210	7	/	/	SYM
admet-837	210	8	resp	resp	NOUN
admet-837	210	9	,	,	PUNCT
admet-837	210	10	red	red	ADJ
admet-837	210	11	bars	bar	NOUN
admet-837	210	12	with	with	ADP
admet-837	210	13	rising	rise	VERB
admet-837	210	14	pattern	pattern	NOUN
admet-837	210	15	to	to	PART
admet-837	210	16	gaff	gaff	VERB
admet-837	210	17	/	/	SYM
admet-837	210	18	ipolq	ipolq	NOUN
admet-837	210	19	-	-	PUNCT
admet-837	210	20	mod	mod	NOUN
admet-837	210	21	and	and	CCONJ
admet-837	210	22	green	green	ADJ
admet-837	210	23	bars	bar	NOUN
admet-837	210	24	with	with	ADP
admet-837	210	25	sloping	slope	VERB
admet-837	210	26	pattern	pattern	NOUN
admet-837	210	27	to	to	PART
admet-837	210	28	gaff	gaff	VERB
admet-837	210	29	/	/	SYM
admet-837	210	30	ipolq	ipolq	NOUN
admet-837	210	31	-	-	PUNCT
admet-837	210	32	mod+lj	mod+lj	NOUN
admet-837	210	33	-	-	NOUN
admet-837	210	34	fit	fit	NOUN
admet-837	210	35	.	.	PUNCT
admet-837	211	1	the	the	DET
admet-837	211	2	bold	bold	ADJ
admet-837	211	3	horizontal	horizontal	ADJ
admet-837	211	4	lines	line	NOUN
admet-837	211	5	indicate	indicate	VERB
admet-837	211	6	the	the	DET
admet-837	211	7	overall	overall	ADJ
admet-837	211	8	rmsd	rmsd	NOUN
admet-837	211	9	values	value	NOUN
admet-837	211	10	for	for	ADP
admet-837	211	11	the	the	DET
admet-837	211	12	data	datum	NOUN
admet-837	211	13	set	set	VERB
admet-837	211	14	,	,	PUNCT
admet-837	211	15	whereas	whereas	SCONJ
admet-837	211	16	the	the	DET
admet-837	211	17	continuous	continuous	ADJ
admet-837	211	18	lines	line	NOUN
admet-837	211	19	represents	represent	VERB
admet-837	211	20	gaff	gaff	NOUN
admet-837	211	21	/	/	SYM
admet-837	211	22	resp	resp	NOUN
admet-837	211	23	,	,	PUNCT
admet-837	211	24	the	the	DET
admet-837	211	25	dashed	dash	VERB
admet-837	211	26	lines	line	NOUN
admet-837	211	27	gaff	gaff	NOUN
admet-837	211	28	/	/	SYM
admet-837	211	29	ipolq	ipolq	NOUN
admet-837	211	30	-	-	PUNCT
admet-837	211	31	mod	mod	NOUN
admet-837	211	32	and	and	CCONJ
admet-837	211	33	the	the	DET
admet-837	211	34	dash	dash	NOUN
admet-837	211	35	-	-	PUNCT
admet-837	211	36	dotted	dot	VERB
admet-837	211	37	lines	line	NOUN
admet-837	211	38	gaff	gaff	NOUN
admet-837	211	39	/	/	SYM
admet-837	211	40	ipolq	ipolq	NOUN
admet-837	211	41	-	-	PUNCT
admet-837	211	42	mod+lj	mod+lj	NOUN
admet-837	211	43	-	-	NOUN
admet-837	211	44	fit	fit	NOUN
admet-837	211	45	.	.	PUNCT
admet-837	212	1	some	some	DET
admet-837	212	2	compounds	compound	NOUN
admet-837	212	3	of	of	ADP
admet-837	212	4	the	the	DET
admet-837	212	5	refitting	refit	VERB
admet-837	212	6	data	datum	NOUN
admet-837	212	7	set	set	VERB
admet-837	212	8	were	be	AUX
admet-837	212	9	also	also	ADV
admet-837	212	10	subject	subject	ADJ
admet-837	212	11	of	of	ADP
admet-837	212	12	a	a	DET
admet-837	212	13	previous	previous	ADJ
admet-837	212	14	work	work	NOUN
admet-837	212	15	[	[	X
admet-837	212	16	101	101	NUM
admet-837	212	17	]	]	PUNCT
admet-837	212	18	,	,	PUNCT
admet-837	212	19	in	in	ADP
admet-837	212	20	which	which	PRON
admet-837	212	21	we	we	PRON
admet-837	212	22	have	have	AUX
admet-837	212	23	compared	compare	VERB
admet-837	212	24	the	the	DET
admet-837	212	25	performance	performance	NOUN
admet-837	212	26	of	of	ADP
admet-837	212	27	different	different	ADJ
admet-837	212	28	force	force	NOUN
admet-837	212	29	fields	field	NOUN
admet-837	212	30	regarding	regard	VERB
admet-837	212	31	the	the	DET
admet-837	212	32	preproduction	preproduction	NOUN
admet-837	212	33	of	of	ADP
admet-837	212	34	hydration	hydration	NOUN
admet-837	212	35	free	free	ADJ
admet-837	212	36	energies	energy	NOUN
admet-837	212	37	.	.	PUNCT
admet-837	213	1	in	in	ADP
admet-837	213	2	the	the	DET
admet-837	213	3	si	si	NOUN
admet-837	213	4	we	we	PRON
admet-837	213	5	provide	provide	VERB
admet-837	213	6	the	the	DET
admet-837	213	7	new	new	ADJ
admet-837	213	8	results	result	NOUN
admet-837	213	9	of	of	ADP
admet-837	213	10	gaff	gaff	NOUN
admet-837	213	11	/	/	SYM
admet-837	213	12	ipolq	ipolq	NOUN
admet-837	213	13	-	-	PUNCT
admet-837	213	14	mod+lj	mod+lj	NOUN
admet-837	213	15	-	-	NOUN
admet-837	213	16	fit	fit	ADJ
admet-837	213	17	for	for	ADP
admet-837	213	18	this	this	DET
admet-837	213	19	small	small	ADJ
admet-837	213	20	set	set	NOUN
admet-837	213	21	of	of	ADP
admet-837	213	22	test	test	NOUN
admet-837	213	23	systems	system	NOUN
admet-837	213	24	considered	consider	VERB
admet-837	213	25	in	in	ADP
admet-837	213	26	[	[	X
admet-837	213	27	101	101	NUM
admet-837	213	28	]	]	PUNCT
admet-837	213	29	compared	compare	VERB
admet-837	213	30	to	to	ADP
admet-837	213	31	the	the	DET
admet-837	213	32	previous	previous	ADJ
admet-837	213	33	results	result	NOUN
admet-837	213	34	from	from	ADP
admet-837	213	35	gaff	gaff	NOUN
admet-837	213	36	/	/	SYM
admet-837	213	37	resp	resp	NOUN
admet-837	213	38	and	and	CCONJ
admet-837	213	39	gaff	gaff	NOUN
admet-837	213	40	/	/	SYM
admet-837	213	41	ipolq	ipolq	NOUN
admet-837	213	42	-	-	PUNCT
admet-837	213	43	mod	mod	NOUN
admet-837	213	44	as	as	ADV
admet-837	213	45	well	well	ADV
admet-837	213	46	as	as	ADP
admet-837	213	47	cgenff	cgenff	NOUN
admet-837	213	48	and	and	CCONJ
admet-837	213	49	opls	opls	NOUN
admet-837	213	50	-	-	PUNCT
admet-837	213	51	aa	aa	PROPN
admet-837	213	52	.	.	PUNCT
admet-837	214	1	simulation	simulation	NOUN
admet-837	214	2	results	result	NOUN
admet-837	214	3	of	of	ADP
admet-837	214	4	the	the	DET
admet-837	214	5	density	density	NOUN
admet-837	214	6	ρsimulation	ρsimulation	NOUN
admet-837	214	7	from	from	ADP
admet-837	214	8	the	the	DET
admet-837	214	9	refitting	refit	VERB
admet-837	214	10	data	data	NOUN
admet-837	214	11	sets	set	NOUN
admet-837	214	12	are	be	AUX
admet-837	214	13	given	give	VERB
admet-837	214	14	in	in	ADP
admet-837	214	15	figure	figure	NOUN
admet-837	214	16	4	4	NUM
admet-837	214	17	vs.	vs.	ADP
admet-837	214	18	experimental	experimental	ADJ
admet-837	214	19	data	datum	NOUN
admet-837	214	20	ρexperiment	ρexperiment	NOUN
admet-837	214	21	[	[	X
admet-837	214	22	102–131	102–131	NUM
admet-837	214	23	]	]	PUNCT
admet-837	214	24	.	.	PUNCT
admet-837	215	1	table	table	NOUN
admet-837	215	2	4	4	NUM
admet-837	215	3	summarizes	summarize	NOUN
admet-837	215	4	the	the	DET
admet-837	215	5	root	root	NOUN
admet-837	215	6	-	-	PUNCT
admet-837	215	7	mean	mean	ADJ
admet-837	215	8	-	-	PUNCT
admet-837	215	9	square	square	NOUN
admet-837	215	10	deviations	deviation	NOUN
admet-837	215	11	,	,	PUNCT
admet-837	215	12	mean	mean	VERB
admet-837	215	13	absolute	absolute	ADJ
admet-837	215	14	errors	error	NOUN
admet-837	215	15	(	(	PUNCT
admet-837	215	16	mae	mae	PROPN
admet-837	215	17	)	)	PUNCT
admet-837	215	18	as	as	ADV
admet-837	215	19	well	well	ADV
admet-837	215	20	as	as	ADP
admet-837	215	21	the	the	DET
admet-837	215	22	slopes	slope	NOUN
admet-837	215	23	m	m	VERB
admet-837	215	24	and	and	CCONJ
admet-837	215	25	the	the	DET
admet-837	215	26	pearson	pearson	NOUN
admet-837	215	27	correlation	correlation	NOUN
admet-837	215	28	coefficients	coefficient	VERB
admet-837	215	29	r	r	NOUN
admet-837	215	30	of	of	ADP
admet-837	215	31	the	the	DET
admet-837	215	32	linear	linear	ADJ
admet-837	215	33	regression	regression	NOUN
admet-837	215	34	curves	curve	NOUN
admet-837	215	35	.	.	PUNCT
admet-837	216	1	gaff	gaff	NOUN
admet-837	216	2	/	/	SYM
admet-837	216	3	ipolq	ipolq	NOUN
admet-837	216	4	-	-	PUNCT
admet-837	216	5	mod+lj	mod+lj	NOUN
admet-837	216	6	-	-	NOUN
admet-837	216	7	fit	fit	ADJ
admet-837	216	8	demonstrates	demonstrate	VERB
admet-837	216	9	slightly	slightly	ADV
admet-837	216	10	improved	improve	VERB
admet-837	216	11	agreement	agreement	NOUN
admet-837	216	12	with	with	ADP
admet-837	216	13	experimental	experimental	ADJ
admet-837	216	14	data	datum	NOUN
admet-837	216	15	compared	compare	VERB
admet-837	216	16	to	to	ADP
admet-837	216	17	gaff	gaff	NOUN
admet-837	216	18	/	/	SYM
admet-837	216	19	resp	resp	NOUN
admet-837	216	20	,	,	PUNCT
admet-837	216	21	while	while	SCONJ
admet-837	216	22	the	the	DET
admet-837	216	23	results	result	NOUN
admet-837	216	24	for	for	ADP
admet-837	216	25	gaff	gaff	NOUN
admet-837	216	26	/	/	SYM
admet-837	216	27	ipolq	ipolq	NOUN
admet-837	216	28	-	-	PUNCT
admet-837	216	29	mod	mod	NOUN
admet-837	216	30	are	be	AUX
admet-837	216	31	significantly	significantly	ADV
admet-837	216	32	worse	bad	ADJ
admet-837	216	33	.	.	PUNCT
admet-837	217	1	in	in	ADP
admet-837	217	2	figure	figure	NOUN
admet-837	217	3	5	5	NUM
admet-837	217	4	,	,	PUNCT
admet-837	217	5	rmsd	rmsd	VERB
admet-837	217	6	values	value	NOUN
admet-837	217	7	for	for	ADP
admet-837	217	8	the	the	DET
admet-837	217	9	three	three	NUM
admet-837	217	10	sets	set	NOUN
admet-837	217	11	of	of	ADP
admet-837	217	12	model	model	NOUN
admet-837	217	13	parameters	parameter	NOUN
admet-837	217	14	are	be	AUX
admet-837	217	15	presented	present	VERB
admet-837	217	16	by	by	ADP
admet-837	217	17	groups	group	NOUN
admet-837	217	18	of	of	ADP
admet-837	217	19	substances	substance	NOUN
admet-837	217	20	respectively	respectively	ADV
admet-837	217	21	temperature	temperature	NOUN
admet-837	217	22	intervals	interval	NOUN
admet-837	217	23	.	.	PUNCT
admet-837	218	1	as	as	ADP
admet-837	218	2	for	for	ADP
admet-837	218	3	gaff	gaff	NOUN
admet-837	218	4	/	/	SYM
admet-837	218	5	ipolq	ipolq	NOUN
admet-837	218	6	-	-	PUNCT
admet-837	218	7	mod	mod	ADJ
admet-837	218	8	,	,	PUNCT
admet-837	218	9	large	large	ADJ
admet-837	218	10	deviations	deviation	NOUN
admet-837	218	11	occur	occur	VERB
admet-837	218	12	for	for	ADP
admet-837	218	13	amines	amine	NOUN
admet-837	218	14	,	,	PUNCT
admet-837	218	15	amides	amide	NOUN
admet-837	218	16	,	,	PUNCT
admet-837	218	17	azoles	azole	NOUN
admet-837	218	18	,	,	PUNCT
admet-837	218	19	nitriles	nitrile	NOUN
admet-837	218	20	and	and	CCONJ
admet-837	218	21	alcohols	alcohol	NOUN
admet-837	218	22	,	,	PUNCT
admet-837	218	23	respectively	respectively	ADV
admet-837	218	24	,	,	PUNCT
admet-837	218	25	for	for	ADP
admet-837	218	26	temperature	temperature	NOUN
admet-837	218	27	ranges	range	NOUN
admet-837	218	28	-10	-10	PUNCT
admet-837	218	29	°	°	ADP
admet-837	218	30	c	c	NOUN
admet-837	218	31	<	<	X
admet-837	218	32	ϑ	ϑ	X
admet-837	218	33	≤	≤	ADV
admet-837	218	34	20	20	NUM
admet-837	218	35	°	°	NOUN
admet-837	218	36	c	c	NOUN
admet-837	218	37	as	as	ADV
admet-837	218	38	well	well	ADV
admet-837	218	39	as	as	ADP
admet-837	218	40	for	for	ADP
admet-837	218	41	ϑ	ϑ	X
admet-837	218	42	>	>	X
admet-837	218	43	80	80	NUM
admet-837	218	44	°	°	NOUN
admet-837	218	45	c	c	NOUN
admet-837	218	46	,	,	PUNCT
admet-837	218	47	while	while	SCONJ
admet-837	218	48	gaff	gaff	NOUN
admet-837	218	49	/	/	SYM
admet-837	218	50	resp	resp	NOUN
admet-837	218	51	demonstrates	demonstrate	VERB
admet-837	218	52	poor	poor	ADJ
admet-837	218	53	performance	performance	NOUN
admet-837	218	54	for	for	ADP
admet-837	218	55	amines	amine	NOUN
admet-837	218	56	and	and	CCONJ
admet-837	218	57	temperatures	temperature	NOUN
admet-837	218	58	within	within	ADP
admet-837	218	59	the	the	DET
admet-837	218	60	range	range	NOUN
admet-837	218	61	of	of	ADP
admet-837	218	62	-10	-10	PUNCT
admet-837	218	63	°	°	ADP
admet-837	218	64	c	c	NOUN
admet-837	218	65	<	<	X
admet-837	218	66	ϑ	ϑ	X
admet-837	218	67	≤	≤	X
admet-837	218	68	0	0	NUM
admet-837	219	1	°	°	PRON
admet-837	219	2	c	c	NOUN
admet-837	219	3	.	.	PUNCT
admet-837	220	1	gaff	gaff	NOUN
admet-837	220	2	/	/	SYM
admet-837	220	3	ipolq	ipolq	NOUN
admet-837	220	4	-	-	PUNCT
admet-837	220	5	mod+lj	mod+lj	NOUN
admet-837	220	6	-	-	ADJ
admet-837	220	7	fit	fit	ADJ
admet-837	220	8	shows	show	NOUN
admet-837	220	9	lacking	lack	VERB
admet-837	220	10	accuracies	accuracy	NOUN
admet-837	220	11	for	for	ADP
admet-837	220	12	amides	amide	NOUN
admet-837	220	13	,	,	PUNCT
admet-837	220	14	as	as	ADV
admet-837	220	15	well	well	ADV
admet-837	220	16	as	as	ADP
admet-837	220	17	for	for	ADP
admet-837	220	18	fluorocarbons	fluorocarbon	NOUN
admet-837	220	19	,	,	PUNCT
admet-837	220	20	bromocarbons	bromocarbon	NOUN
admet-837	220	21	and	and	CCONJ
admet-837	220	22	iodocarbons	iodocarbon	NOUN
admet-837	220	23	.	.	PUNCT
admet-837	221	1	however	however	ADV
admet-837	221	2	,	,	PUNCT
admet-837	221	3	the	the	DET
admet-837	221	4	impact	impact	NOUN
admet-837	221	5	of	of	ADP
admet-837	221	6	the	the	DET
admet-837	221	7	temperature	temperature	NOUN
admet-837	221	8	is	be	AUX
admet-837	221	9	less	less	ADV
admet-837	221	10	pronounced	pronounced	ADJ
admet-837	221	11	.	.	PUNCT
admet-837	222	1	admet	admet	PROPN
admet-837	222	2	&	&	CCONJ
admet-837	222	3	dmpk	dmpk	PROPN
admet-837	222	4	8(3	8(3	NUM
admet-837	222	5	)	)	PUNCT
admet-837	222	6	(	(	PUNCT
admet-837	222	7	2020	2020	NUM
admet-837	222	8	)	)	PUNCT
admet-837	222	9	274	274	NUM
admet-837	222	10	-	-	SYM
admet-837	222	11	296	296	NUM
admet-837	222	12	gaff	gaff	NOUN
admet-837	222	13	/	/	SYM
admet-837	222	14	ipolq	ipolq	NOUN
admet-837	222	15	-	-	PUNCT
admet-837	222	16	mod+lj	mod+lj	NOUN
admet-837	222	17	-	-	NOUN
admet-837	222	18	fit	fit	ADJ
admet-837	222	19	for	for	ADP
admet-837	222	20	solvation	solvation	NOUN
admet-837	222	21	free	free	ADJ
admet-837	222	22	energy	energy	NOUN
admet-837	222	23	predictions	prediction	NOUN
admet-837	222	24	doi	doi	NOUN
admet-837	222	25	:	:	PUNCT
admet-837	222	26	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	222	27	283	283	NUM
admet-837	222	28	figure	figure	NOUN
admet-837	222	29	4	4	NUM
admet-837	222	30	.	.	NOUN
admet-837	222	31	comparison	comparison	NOUN
admet-837	222	32	of	of	ADP
admet-837	222	33	simulated	simulated	ADJ
admet-837	222	34	densities	density	NOUN
admet-837	222	35	ρsimulation	ρsimulation	NOUN
admet-837	222	36	vs.	vs.	ADP
admet-837	222	37	experimental	experimental	ADJ
admet-837	222	38	reference	reference	NOUN
admet-837	222	39	data	data	VERB
admet-837	222	40	ρexperiment	ρexperiment	NOUN
admet-837	222	41	[	[	X
admet-837	222	42	102–131	102–131	NUM
admet-837	222	43	]	]	PUNCT
admet-837	222	44	from	from	ADP
admet-837	222	45	the	the	DET
admet-837	222	46	refitting	refit	VERB
admet-837	222	47	data	datum	NOUN
admet-837	222	48	set	set	VERB
admet-837	222	49	.	.	PUNCT
admet-837	223	1	the	the	DET
admet-837	223	2	results	result	NOUN
admet-837	223	3	are	be	AUX
admet-837	223	4	represented	represent	VERB
admet-837	223	5	by	by	ADP
admet-837	223	6	blue	blue	ADJ
admet-837	223	7	circles	circle	NOUN
admet-837	223	8	for	for	ADP
admet-837	223	9	gaff	gaff	NOUN
admet-837	223	10	/	/	SYM
admet-837	223	11	resp	resp	NOUN
admet-837	223	12	,	,	PUNCT
admet-837	223	13	red	red	ADJ
admet-837	223	14	squares	square	NOUN
admet-837	223	15	for	for	ADP
admet-837	223	16	gaff	gaff	NOUN
admet-837	223	17	/	/	SYM
admet-837	223	18	ipolq	ipolq	NOUN
admet-837	223	19	-	-	PUNCT
admet-837	223	20	mod	mod	NOUN
admet-837	223	21	and	and	CCONJ
admet-837	223	22	green	green	ADJ
admet-837	223	23	triangles	triangle	NOUN
admet-837	223	24	for	for	ADP
admet-837	223	25	gaff	gaff	NOUN
admet-837	223	26	/	/	SYM
admet-837	223	27	ipolq	ipolq	NOUN
admet-837	223	28	-	-	PUNCT
admet-837	223	29	mod+lj	mod+lj	NOUN
admet-837	223	30	-	-	NOUN
admet-837	223	31	fit	fit	ADJ
admet-837	223	32	.	.	PUNCT
admet-837	223	33	table	table	NOUN
admet-837	223	34	4	4	NUM
admet-837	223	35	.	.	PUNCT
admet-837	224	1	summary	summary	NOUN
admet-837	224	2	of	of	ADP
admet-837	224	3	the	the	DET
admet-837	224	4	evaluation	evaluation	NOUN
admet-837	224	5	of	of	ADP
admet-837	224	6	density	density	NOUN
admet-837	224	7	results	result	NOUN
admet-837	224	8	from	from	ADP
admet-837	224	9	the	the	DET
admet-837	224	10	refitting	refit	VERB
admet-837	224	11	data	datum	NOUN
admet-837	224	12	set	set	VERB
admet-837	224	13	.	.	PUNCT
admet-837	225	1	besides	besides	SCONJ
admet-837	225	2	the	the	DET
admet-837	225	3	root	root	NOUN
admet-837	225	4	-	-	PUNCT
admet-837	225	5	mean	mean	ADJ
admet-837	225	6	-	-	PUNCT
admet-837	225	7	square	square	NOUN
admet-837	225	8	deviations	deviation	NOUN
admet-837	225	9	(	(	PUNCT
admet-837	225	10	rmsd	rmsd	NOUN
admet-837	225	11	)	)	PUNCT
admet-837	225	12	and	and	CCONJ
admet-837	225	13	the	the	DET
admet-837	225	14	mean	mean	ADJ
admet-837	225	15	absolute	absolute	ADJ
admet-837	225	16	errors	error	NOUN
admet-837	225	17	(	(	PUNCT
admet-837	225	18	mae	mae	PROPN
admet-837	225	19	)	)	PUNCT
admet-837	225	20	,	,	PUNCT
admet-837	225	21	the	the	DET
admet-837	225	22	slopes	slope	NOUN
admet-837	225	23	m	m	VERB
admet-837	225	24	of	of	ADP
admet-837	225	25	the	the	DET
admet-837	225	26	linear	linear	ADJ
admet-837	225	27	fitting	fitting	ADJ
admet-837	225	28	curves	curve	NOUN
admet-837	225	29	with	with	ADP
admet-837	225	30	corresponding	correspond	VERB
admet-837	225	31	pearson	pearson	NOUN
admet-837	225	32	correlation	correlation	NOUN
admet-837	225	33	coefficients	coefficient	NOUN
admet-837	225	34	r	r	NOUN
admet-837	225	35	are	be	AUX
admet-837	225	36	given	give	VERB
admet-837	225	37	.	.	PUNCT
admet-837	226	1	for	for	ADP
admet-837	226	2	a	a	DET
admet-837	226	3	better	well	ADJ
admet-837	226	4	comparison	comparison	NOUN
admet-837	226	5	with	with	ADP
admet-837	226	6	gaff	gaff	NOUN
admet-837	226	7	/	/	SYM
admet-837	226	8	resp	resp	NOUN
admet-837	226	9	,	,	PUNCT
admet-837	226	10	additional	additional	ADJ
admet-837	226	11	values	value	NOUN
admet-837	226	12	for	for	ADP
admet-837	226	13	gaff	gaff	NOUN
admet-837	226	14	/	/	SYM
admet-837	226	15	ipolq	ipolq	NOUN
admet-837	226	16	-	-	PUNCT
admet-837	226	17	mod	mod	NOUN
admet-837	226	18	and	and	CCONJ
admet-837	226	19	gaff	gaff	NOUN
admet-837	226	20	/	/	SYM
admet-837	226	21	ipolq	ipolq	NOUN
admet-837	226	22	-	-	PUNCT
admet-837	226	23	mod+lj	mod+lj	NOUN
admet-837	226	24	-	-	ADJ
admet-837	226	25	fit	fit	NOUN
admet-837	226	26	are	be	AUX
admet-837	226	27	stated	state	VERB
admet-837	226	28	in	in	ADP
admet-837	226	29	brackets	bracket	NOUN
admet-837	226	30	that	that	PRON
admet-837	226	31	exclude	exclude	VERB
admet-837	226	32	iodine	iodine	NOUN
admet-837	226	33	compounds	compound	NOUN
admet-837	226	34	.	.	PUNCT
admet-837	227	1	gaff	gaff	NOUN
admet-837	227	2	/	/	SYM
admet-837	227	3	resp	resp	NOUN
admet-837	227	4	gaff	gaff	NOUN
admet-837	227	5	/	/	SYM
admet-837	227	6	ipolq	ipolq	NOUN
admet-837	227	7	-	-	PUNCT
admet-837	227	8	mod	mod	NOUN
admet-837	227	9	gaff	gaff	NOUN
admet-837	227	10	/	/	SYM
admet-837	227	11	ipolq	ipolq	NOUN
admet-837	227	12	-	-	PUNCT
admet-837	227	13	mod+lj	mod+lj	NOUN
admet-837	227	14	-	-	ADJ
admet-837	227	15	fit	fit	ADJ
admet-837	227	16	rmsd	rmsd	NOUN
admet-837	227	17	in	in	ADP
admet-837	227	18	kg	kg	PROPN
admet-837	227	19	/	/	SYM
admet-837	227	20	m	m	PROPN
admet-837	227	21	3	3	NUM
admet-837	227	22	29.80	29.80	NUM
admet-837	227	23	42.55	42.55	NUM
admet-837	227	24	(	(	PUNCT
admet-837	227	25	43.27	43.27	NUM
admet-837	227	26	)	)	PUNCT
admet-837	227	27	26.15	26.15	NUM
admet-837	227	28	(	(	PUNCT
admet-837	227	29	25.66	25.66	NUM
admet-837	227	30	)	)	PUNCT
admet-837	227	31	mae	mae	PROPN
admet-837	227	32	in	in	ADP
admet-837	227	33	kg	kg	PROPN
admet-837	227	34	/	/	SYM
admet-837	227	35	m	m	PROPN
admet-837	227	36	3	3	NUM
admet-837	227	37	22.51	22.51	NUM
admet-837	227	38	33.78	33.78	NUM
admet-837	227	39	(	(	PUNCT
admet-837	227	40	34.56	34.56	NUM
admet-837	227	41	)	)	PUNCT
admet-837	227	42	19.20	19.20	NUM
admet-837	227	43	(	(	PUNCT
admet-837	227	44	18.80	18.80	NUM
admet-837	227	45	)	)	PUNCT
admet-837	227	46	slope	slope	NOUN
admet-837	227	47	m	m	NOUN
admet-837	227	48	0.9970	0.9970	NUM
admet-837	227	49	0.9938	0.9938	NUM
admet-837	227	50	(	(	PUNCT
admet-837	227	51	1.0036	1.0036	NUM
admet-837	227	52	)	)	PUNCT
admet-837	227	53	1.0168	1.0168	NUM
admet-837	227	54	(	(	PUNCT
admet-837	227	55	1.0266	1.0266	NUM
admet-837	227	56	)	)	PUNCT
admet-837	227	57	pearson	pearson	NOUN
admet-837	227	58	r	r	NOUN
admet-837	227	59	0.9959	0.9959	NUM
admet-837	227	60	0.9956	0.9956	NUM
admet-837	227	61	(	(	PUNCT
admet-837	227	62	0.9941	0.9941	NUM
admet-837	227	63	)	)	PUNCT
admet-837	227	64	0.9979	0.9979	NUM
admet-837	227	65	(	(	PUNCT
admet-837	227	66	0.9974	0.9974	NUM
admet-837	227	67	)	)	PUNCT
admet-837	227	68	figure	figure	NOUN
admet-837	227	69	5	5	NUM
admet-837	227	70	.	.	PUNCT
admet-837	227	71	comparison	comparison	NOUN
admet-837	227	72	of	of	ADP
admet-837	227	73	rmsd	rmsd	NOUN
admet-837	227	74	-	-	PUNCT
admet-837	227	75	values	value	NOUN
admet-837	227	76	for	for	ADP
admet-837	227	77	the	the	DET
admet-837	227	78	density	density	NOUN
admet-837	227	79	results	result	NOUN
admet-837	227	80	from	from	ADP
admet-837	227	81	the	the	DET
admet-837	227	82	refitting	refit	VERB
admet-837	227	83	data	datum	NOUN
admet-837	227	84	set	set	VERB
admet-837	227	85	obtained	obtain	VERB
admet-837	227	86	with	with	ADP
admet-837	227	87	the	the	DET
admet-837	227	88	various	various	ADJ
admet-837	227	89	model	model	NOUN
admet-837	227	90	parameters	parameter	NOUN
admet-837	227	91	.	.	PUNCT
admet-837	228	1	in	in	ADP
admet-837	228	2	diagram	diagram	NOUN
admet-837	228	3	a	a	PRON
admet-837	228	4	)	)	PUNCT
admet-837	228	5	,	,	PUNCT
admet-837	228	6	rmsd	rmsd	NOUN
admet-837	228	7	values	value	NOUN
admet-837	228	8	are	be	AUX
admet-837	228	9	given	give	VERB
admet-837	228	10	aggregated	aggregate	VERB
admet-837	228	11	by	by	ADP
admet-837	228	12	substance	substance	NOUN
admet-837	228	13	groups	group	NOUN
admet-837	228	14	,	,	PUNCT
admet-837	228	15	while	while	SCONJ
admet-837	228	16	in	in	ADP
admet-837	228	17	diagram	diagram	NOUN
admet-837	228	18	b	b	PROPN
admet-837	228	19	)	)	PUNCT
admet-837	228	20	,	,	PUNCT
admet-837	228	21	rmsd	rmsd	ADJ
admet-837	228	22	values	value	NOUN
admet-837	228	23	are	be	AUX
admet-837	228	24	clustered	cluster	VERB
admet-837	228	25	by	by	ADP
admet-837	228	26	temperature	temperature	NOUN
admet-837	228	27	intervals	interval	NOUN
admet-837	228	28	.	.	PUNCT
admet-837	229	1	blue	blue	ADJ
admet-837	229	2	full	full	ADJ
admet-837	229	3	bars	bar	NOUN
admet-837	229	4	refer	refer	VERB
admet-837	229	5	to	to	ADP
admet-837	229	6	gaff	gaff	NOUN
admet-837	229	7	/	/	SYM
admet-837	229	8	resp	resp	NOUN
admet-837	229	9	,	,	PUNCT
admet-837	229	10	red	red	ADJ
admet-837	229	11	bars	bar	NOUN
admet-837	229	12	with	with	ADP
admet-837	229	13	rising	rise	VERB
admet-837	229	14	pattern	pattern	NOUN
admet-837	229	15	to	to	PART
admet-837	229	16	gaff	gaff	VERB
admet-837	229	17	/	/	SYM
admet-837	229	18	ipolq	ipolq	NOUN
admet-837	229	19	-	-	PUNCT
admet-837	229	20	mod	mod	NOUN
admet-837	229	21	and	and	CCONJ
admet-837	229	22	green	green	ADJ
admet-837	229	23	bars	bar	NOUN
admet-837	229	24	with	with	ADP
admet-837	229	25	sloping	slope	VERB
admet-837	229	26	pattern	pattern	NOUN
admet-837	229	27	to	to	PART
admet-837	229	28	gaff	gaff	VERB
admet-837	229	29	/	/	SYM
admet-837	229	30	ipolq	ipolq	NOUN
admet-837	229	31	-	-	PUNCT
admet-837	229	32	mod+lj	mod+lj	NOUN
admet-837	229	33	-	-	NOUN
admet-837	229	34	fit	fit	NOUN
admet-837	229	35	.	.	PUNCT
admet-837	230	1	the	the	DET
admet-837	230	2	bold	bold	ADJ
admet-837	230	3	horizontal	horizontal	ADJ
admet-837	230	4	lines	line	NOUN
admet-837	230	5	indicate	indicate	VERB
admet-837	230	6	the	the	DET
admet-837	230	7	overall	overall	ADJ
admet-837	230	8	rmsd	rmsd	NOUN
admet-837	230	9	values	value	NOUN
admet-837	230	10	for	for	ADP
admet-837	230	11	the	the	DET
admet-837	230	12	data	datum	NOUN
admet-837	230	13	set	set	VERB
admet-837	230	14	,	,	PUNCT
admet-837	230	15	whereas	whereas	SCONJ
admet-837	230	16	the	the	DET
admet-837	230	17	continuous	continuous	ADJ
admet-837	230	18	lines	line	NOUN
admet-837	230	19	represents	represent	VERB
admet-837	230	20	gaff	gaff	NOUN
admet-837	230	21	/	/	SYM
admet-837	230	22	resp	resp	NOUN
admet-837	230	23	,	,	PUNCT
admet-837	230	24	the	the	DET
admet-837	230	25	dashed	dash	VERB
admet-837	230	26	lines	line	NOUN
admet-837	230	27	gaff	gaff	NOUN
admet-837	230	28	/	/	SYM
admet-837	230	29	ipolq	ipolq	NOUN
admet-837	230	30	-	-	PUNCT
admet-837	230	31	mod	mod	NOUN
admet-837	230	32	and	and	CCONJ
admet-837	230	33	the	the	DET
admet-837	230	34	dash	dash	NOUN
admet-837	230	35	-	-	PUNCT
admet-837	230	36	dotted	dot	VERB
admet-837	230	37	lines	line	NOUN
admet-837	230	38	gaff	gaff	NOUN
admet-837	230	39	/	/	SYM
admet-837	230	40	ipolq	ipolq	NOUN
admet-837	230	41	-	-	PUNCT
admet-837	230	42	mod+lj	mod+lj	NOUN
admet-837	230	43	-	-	NOUN
admet-837	230	44	fit	fit	ADJ
admet-837	230	45	.	.	PUNCT
admet-837	231	1	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	231	2	mecklenfeld	mecklenfeld	NOUN
admet-837	231	3	and	and	CCONJ
admet-837	231	4	raabe	raabe	PROPN
admet-837	231	5	admet	admet	PROPN
admet-837	231	6	&	&	CCONJ
admet-837	231	7	dmpk	dmpk	PROPN
admet-837	231	8	8(3	8(3	NUM
admet-837	231	9	)	)	PUNCT
admet-837	231	10	(	(	PUNCT
admet-837	231	11	2020	2020	NUM
admet-837	231	12	)	)	PUNCT
admet-837	231	13	274	274	NUM
admet-837	231	14	-	-	SYM
admet-837	231	15	296	296	NUM
admet-837	231	16	284	284	NUM
admet-837	231	17	evaluation	evaluation	NOUN
admet-837	231	18	of	of	ADP
admet-837	231	19	the	the	DET
admet-837	231	20	validation	validation	NOUN
admet-837	231	21	i	i	PRON
admet-837	231	22	data	data	VERB
admet-837	231	23	set	set	VERB
admet-837	231	24	figure	figure	NOUN
admet-837	231	25	6	6	NUM
admet-837	231	26	shows	show	VERB
admet-837	231	27	the	the	DET
admet-837	231	28	simulation	simulation	NOUN
admet-837	231	29	results	result	NOUN
admet-837	231	30	of	of	ADP
admet-837	231	31	the	the	DET
admet-837	231	32	solvation	solvation	NOUN
admet-837	231	33	free	free	ADJ
admet-837	231	34	energies	energy	NOUN
admet-837	231	35	from	from	ADP
admet-837	231	36	the	the	DET
admet-837	231	37	validation	validation	NOUN
admet-837	231	38	i	i	PRON
admet-837	231	39	data	datum	NOUN
admet-837	231	40	set	set	VERB
admet-837	231	41	over	over	ADP
admet-837	231	42	experimental	experimental	ADJ
admet-837	231	43	data	datum	NOUN
admet-837	232	1	[	[	X
admet-837	232	2	99	99	NUM
admet-837	232	3	]	]	PUNCT
admet-837	232	4	.	.	PUNCT
admet-837	233	1	figure	figure	NOUN
admet-837	233	2	6	6	NUM
admet-837	233	3	.	.	PUNCT
admet-837	233	4	comparison	comparison	NOUN
admet-837	233	5	of	of	ADP
admet-837	233	6	simulated	simulated	ADJ
admet-837	233	7	solvation	solvation	NOUN
admet-837	233	8	free	free	ADJ
admet-837	233	9	energies	energy	NOUN
admet-837	233	10	δgsolv	δgsolv	ADJ
admet-837	233	11	,	,	PUNCT
admet-837	233	12	simulation	simulation	NOUN
admet-837	233	13	vs.	vs.	ADP
admet-837	233	14	experimental	experimental	ADJ
admet-837	233	15	reference	reference	PROPN
admet-837	233	16	data	datum	NOUN
admet-837	233	17	δgsolv	δgsolv	NOUN
admet-837	233	18	,	,	PUNCT
admet-837	233	19	experiment	experiment	NOUN
admet-837	233	20	[	[	X
admet-837	233	21	99	99	NUM
admet-837	233	22	]	]	PUNCT
admet-837	233	23	from	from	ADP
admet-837	233	24	the	the	DET
admet-837	233	25	validation	validation	NOUN
admet-837	233	26	i	i	PRON
admet-837	233	27	data	datum	NOUN
admet-837	233	28	set	set	VERB
admet-837	233	29	.	.	PUNCT
admet-837	234	1	the	the	DET
admet-837	234	2	results	result	NOUN
admet-837	234	3	are	be	AUX
admet-837	234	4	represented	represent	VERB
admet-837	234	5	by	by	ADP
admet-837	234	6	blue	blue	ADJ
admet-837	234	7	circles	circle	NOUN
admet-837	234	8	for	for	ADP
admet-837	234	9	gaff	gaff	NOUN
admet-837	234	10	/	/	SYM
admet-837	234	11	resp	resp	NOUN
admet-837	234	12	,	,	PUNCT
admet-837	234	13	red	red	ADJ
admet-837	234	14	squares	square	NOUN
admet-837	234	15	for	for	ADP
admet-837	234	16	gaff	gaff	NOUN
admet-837	234	17	/	/	SYM
admet-837	234	18	ipolq	ipolq	NOUN
admet-837	234	19	-	-	PUNCT
admet-837	234	20	mod	mod	NOUN
admet-837	234	21	and	and	CCONJ
admet-837	234	22	green	green	ADJ
admet-837	234	23	triangles	triangle	NOUN
admet-837	234	24	for	for	ADP
admet-837	234	25	gaff	gaff	NOUN
admet-837	234	26	/	/	SYM
admet-837	234	27	ipolq	ipolq	NOUN
admet-837	234	28	-	-	PUNCT
admet-837	234	29	mod+lj	mod+lj	NOUN
admet-837	234	30	-	-	NOUN
admet-837	234	31	fit	fit	NOUN
admet-837	234	32	.	.	PUNCT
admet-837	235	1	the	the	DET
admet-837	235	2	rmsd	rmsd	PROPN
admet-837	235	3	and	and	CCONJ
admet-837	235	4	mae	mae	PROPN
admet-837	235	5	deviations	deviation	NOUN
admet-837	235	6	as	as	ADV
admet-837	235	7	well	well	ADV
admet-837	235	8	as	as	ADP
admet-837	235	9	the	the	DET
admet-837	235	10	slopes	slope	NOUN
admet-837	235	11	of	of	ADP
admet-837	235	12	the	the	DET
admet-837	235	13	regression	regression	NOUN
admet-837	235	14	curves	curve	NOUN
admet-837	235	15	and	and	CCONJ
admet-837	235	16	the	the	DET
admet-837	235	17	pearson	pearson	NOUN
admet-837	235	18	correlation	correlation	NOUN
admet-837	235	19	coefficients	coefficient	NOUN
admet-837	235	20	are	be	AUX
admet-837	235	21	summarized	summarize	VERB
admet-837	235	22	in	in	ADP
admet-837	235	23	table	table	NOUN
admet-837	235	24	5	5	NUM
admet-837	235	25	.	.	PUNCT
admet-837	236	1	the	the	DET
admet-837	236	2	results	result	NOUN
admet-837	236	3	shown	show	VERB
admet-837	236	4	in	in	ADP
admet-837	236	5	figure	figure	NOUN
admet-837	236	6	6	6	NUM
admet-837	236	7	and	and	CCONJ
admet-837	236	8	table	table	NOUN
admet-837	236	9	5	5	NUM
admet-837	236	10	illustrate	illustrate	VERB
admet-837	236	11	that	that	SCONJ
admet-837	236	12	although	although	SCONJ
admet-837	236	13	gaff	gaff	NOUN
admet-837	236	14	/	/	SYM
admet-837	236	15	ipolq	ipolq	NOUN
admet-837	236	16	-	-	PUNCT
admet-837	236	17	mod+lj	mod+lj	NOUN
admet-837	236	18	-	-	ADJ
admet-837	236	19	fit	fit	ADJ
admet-837	236	20	allows	allow	VERB
admet-837	236	21	for	for	ADP
admet-837	236	22	the	the	DET
admet-837	236	23	most	most	ADV
admet-837	236	24	accurate	accurate	ADJ
admet-837	236	25	predictions	prediction	NOUN
admet-837	236	26	of	of	ADP
admet-837	236	27	the	the	DET
admet-837	236	28	solvation	solvation	NOUN
admet-837	236	29	free	free	ADJ
admet-837	236	30	energy	energy	NOUN
admet-837	236	31	,	,	PUNCT
admet-837	236	32	the	the	DET
admet-837	236	33	rmsd	rmsd	NOUN
admet-837	236	34	and	and	CCONJ
admet-837	236	35	mae	mae	PROPN
admet-837	236	36	deviations	deviation	NOUN
admet-837	236	37	for	for	ADP
admet-837	236	38	the	the	DET
admet-837	236	39	validation	validation	NOUN
admet-837	236	40	i	i	PRON
admet-837	236	41	data	datum	NOUN
admet-837	236	42	set	set	VERB
admet-837	236	43	are	be	AUX
admet-837	236	44	much	much	ADV
admet-837	236	45	higher	high	ADJ
admet-837	236	46	than	than	ADP
admet-837	236	47	for	for	ADP
admet-837	236	48	the	the	DET
admet-837	236	49	refitting	refit	VERB
admet-837	236	50	data	datum	NOUN
admet-837	236	51	set	set	VERB
admet-837	236	52	shown	show	VERB
admet-837	236	53	in	in	ADP
admet-837	236	54	table	table	NOUN
admet-837	236	55	3	3	NUM
admet-837	236	56	.	.	PUNCT
admet-837	237	1	in	in	ADP
admet-837	237	2	contrast	contrast	NOUN
admet-837	237	3	to	to	ADP
admet-837	237	4	this	this	PRON
admet-837	237	5	,	,	PUNCT
admet-837	237	6	the	the	DET
admet-837	237	7	deviations	deviation	NOUN
admet-837	237	8	for	for	ADP
admet-837	237	9	gaff	gaff	NOUN
admet-837	237	10	/	/	SYM
admet-837	237	11	resp	resp	NOUN
admet-837	237	12	and	and	CCONJ
admet-837	237	13	gaff	gaff	NOUN
admet-837	237	14	/	/	SYM
admet-837	237	15	ipolq	ipolq	NOUN
admet-837	237	16	-	-	PUNCT
admet-837	237	17	mod	mod	NOUN
admet-837	237	18	have	have	AUX
admet-837	237	19	decreased	decrease	VERB
admet-837	237	20	significantly	significantly	ADV
admet-837	237	21	,	,	PUNCT
admet-837	237	22	so	so	SCONJ
admet-837	237	23	that	that	SCONJ
admet-837	237	24	gaff	gaff	NOUN
admet-837	237	25	/	/	SYM
admet-837	237	26	resp	resp	NOUN
admet-837	237	27	and	and	CCONJ
admet-837	237	28	gaff	gaff	NOUN
admet-837	237	29	/	/	SYM
admet-837	237	30	ipolq	ipolq	NOUN
admet-837	237	31	-	-	PUNCT
admet-837	237	32	mod+lj	mod+lj	NOUN
admet-837	237	33	-	-	ADJ
admet-837	237	34	fit	fit	ADJ
admet-837	237	35	show	show	NOUN
admet-837	237	36	very	very	ADV
admet-837	237	37	similar	similar	ADJ
admet-837	237	38	accuracies	accuracy	NOUN
admet-837	237	39	in	in	ADP
admet-837	237	40	the	the	DET
admet-837	237	41	prediction	prediction	NOUN
admet-837	237	42	of	of	ADP
admet-837	237	43	δgsolv	δgsolv	ADJ
admet-837	237	44	.	.	PUNCT
admet-837	237	45	table	table	NOUN
admet-837	237	46	5	5	NUM
admet-837	237	47	.	.	PUNCT
admet-837	238	1	summary	summary	NOUN
admet-837	238	2	of	of	ADP
admet-837	238	3	the	the	DET
admet-837	238	4	evaluation	evaluation	NOUN
admet-837	238	5	of	of	ADP
admet-837	238	6	solvation	solvation	NOUN
admet-837	238	7	free	free	ADJ
admet-837	238	8	energy	energy	NOUN
admet-837	238	9	results	result	NOUN
admet-837	238	10	from	from	ADP
admet-837	238	11	the	the	DET
admet-837	238	12	validation	validation	NOUN
admet-837	238	13	i	i	PRON
admet-837	238	14	data	datum	NOUN
admet-837	238	15	set	set	VERB
admet-837	238	16	.	.	PUNCT
admet-837	239	1	besides	besides	SCONJ
admet-837	239	2	the	the	DET
admet-837	239	3	rootmean	rootmean	ADJ
admet-837	239	4	-	-	PUNCT
admet-837	239	5	square	square	NOUN
admet-837	239	6	deviations	deviation	NOUN
admet-837	239	7	(	(	PUNCT
admet-837	239	8	rmsd	rmsd	NOUN
admet-837	239	9	)	)	PUNCT
admet-837	239	10	and	and	CCONJ
admet-837	239	11	the	the	DET
admet-837	239	12	mean	mean	ADJ
admet-837	239	13	absolute	absolute	ADJ
admet-837	239	14	errors	error	NOUN
admet-837	239	15	(	(	PUNCT
admet-837	239	16	mae	mae	PROPN
admet-837	239	17	)	)	PUNCT
admet-837	239	18	,	,	PUNCT
admet-837	239	19	the	the	DET
admet-837	239	20	slopes	slope	NOUN
admet-837	239	21	m	m	VERB
admet-837	239	22	of	of	ADP
admet-837	239	23	the	the	DET
admet-837	239	24	linear	linear	ADJ
admet-837	239	25	fitting	fitting	ADJ
admet-837	239	26	curves	curve	NOUN
admet-837	239	27	with	with	ADP
admet-837	239	28	corresponding	correspond	VERB
admet-837	239	29	pearson	pearson	NOUN
admet-837	239	30	correlation	correlation	NOUN
admet-837	239	31	coefficients	coefficient	NOUN
admet-837	239	32	r	r	NOUN
admet-837	239	33	are	be	AUX
admet-837	239	34	given	give	VERB
admet-837	239	35	.	.	PUNCT
admet-837	240	1	for	for	ADP
admet-837	240	2	a	a	DET
admet-837	240	3	better	well	ADJ
admet-837	240	4	comparison	comparison	NOUN
admet-837	240	5	with	with	ADP
admet-837	240	6	gaff	gaff	NOUN
admet-837	240	7	/	/	SYM
admet-837	240	8	resp	resp	NOUN
admet-837	240	9	,	,	PUNCT
admet-837	240	10	additional	additional	ADJ
admet-837	240	11	values	value	NOUN
admet-837	240	12	for	for	ADP
admet-837	240	13	gaff	gaff	NOUN
admet-837	240	14	/	/	SYM
admet-837	240	15	ipolq	ipolq	NOUN
admet-837	240	16	-	-	PUNCT
admet-837	240	17	mod	mod	NOUN
admet-837	240	18	and	and	CCONJ
admet-837	240	19	gaff	gaff	NOUN
admet-837	240	20	/	/	SYM
admet-837	240	21	ipolq	ipolq	NOUN
admet-837	240	22	-	-	PUNCT
admet-837	240	23	mod+lj	mod+lj	NOUN
admet-837	240	24	-	-	ADJ
admet-837	240	25	fit	fit	NOUN
admet-837	240	26	are	be	AUX
admet-837	240	27	stated	state	VERB
admet-837	240	28	in	in	ADP
admet-837	240	29	brackets	bracket	NOUN
admet-837	240	30	that	that	PRON
admet-837	240	31	exclude	exclude	VERB
admet-837	240	32	iodine	iodine	NOUN
admet-837	240	33	compounds	compound	NOUN
admet-837	240	34	.	.	PUNCT
admet-837	241	1	gaff	gaff	NOUN
admet-837	241	2	/	/	SYM
admet-837	241	3	resp	resp	NOUN
admet-837	241	4	gaff	gaff	NOUN
admet-837	241	5	/	/	SYM
admet-837	241	6	ipolq	ipolq	NOUN
admet-837	241	7	-	-	PUNCT
admet-837	241	8	mod	mod	NOUN
admet-837	241	9	gaff	gaff	NOUN
admet-837	241	10	/	/	SYM
admet-837	241	11	ipolq	ipolq	NOUN
admet-837	241	12	-	-	PUNCT
admet-837	241	13	mod+lj	mod+lj	NOUN
admet-837	241	14	-	-	ADJ
admet-837	241	15	fit	fit	ADJ
admet-837	241	16	rmsd	rmsd	NOUN
admet-837	241	17	in	in	ADP
admet-837	241	18	kj	kj	PROPN
admet-837	241	19	/	/	SYM
admet-837	241	20	mol	mol	ADP
admet-837	241	21	3.30	3.30	NUM
admet-837	241	22	3.96	3.96	NUM
admet-837	241	23	(	(	PUNCT
admet-837	241	24	4.07	4.07	NUM
admet-837	241	25	)	)	PUNCT
admet-837	241	26	3.14	3.14	NUM
admet-837	241	27	(	(	PUNCT
admet-837	241	28	3.09	3.09	NUM
admet-837	241	29	)	)	PUNCT
admet-837	241	30	mae	mae	PROPN
admet-837	241	31	in	in	ADP
admet-837	241	32	kj	kj	PROPN
admet-837	241	33	/	/	SYM
admet-837	241	34	mol	mol	ADP
admet-837	241	35	2.56	2.56	NUM
admet-837	241	36	3.14	3.14	NUM
admet-837	241	37	(	(	PUNCT
admet-837	241	38	3.22	3.22	NUM
admet-837	241	39	)	)	PUNCT
admet-837	241	40	2.55	2.55	NUM
admet-837	241	41	(	(	PUNCT
admet-837	241	42	2.50	2.50	NUM
admet-837	241	43	)	)	PUNCT
admet-837	241	44	slope	slope	NOUN
admet-837	241	45	m	m	NOUN
admet-837	241	46	0.9192	0.9192	NUM
admet-837	241	47	0.9801	0.9801	NUM
admet-837	241	48	(	(	PUNCT
admet-837	241	49	0.9805	0.9805	NUM
admet-837	241	50	)	)	PUNCT
admet-837	241	51	0.9623	0.9623	NUM
admet-837	241	52	(	(	PUNCT
admet-837	241	53	0.9623	0.9623	NUM
admet-837	241	54	)	)	PUNCT
admet-837	241	55	pearson	pearson	NOUN
admet-837	241	56	r	r	NOUN
admet-837	241	57	0.9578	0.9578	NUM
admet-837	241	58	0.9418	0.9418	NUM
admet-837	241	59	(	(	PUNCT
admet-837	241	60	0.9412	0.9412	NUM
admet-837	241	61	)	)	PUNCT
admet-837	241	62	0.9701	0.9701	NUM
admet-837	241	63	(	(	PUNCT
admet-837	241	64	0.9706	0.9706	NUM
admet-837	241	65	)	)	PUNCT
admet-837	241	66	figure	figure	NOUN
admet-837	241	67	7	7	NUM
admet-837	241	68	demonstrates	demonstrate	VERB
admet-837	241	69	the	the	DET
admet-837	241	70	rmsd	rmsd	NOUN
admet-837	241	71	deviations	deviation	NOUN
admet-837	241	72	for	for	ADP
admet-837	241	73	substance	substance	NOUN
admet-837	241	74	groups	group	NOUN
admet-837	241	75	in	in	ADP
admet-837	241	76	solute	solute	NOUN
admet-837	241	77	and	and	CCONJ
admet-837	241	78	solvent	solvent	ADJ
admet-837	241	79	molecules	molecule	NOUN
admet-837	241	80	.	.	PUNCT
admet-837	242	1	remarkable	remarkable	ADJ
admet-837	242	2	is	be	AUX
admet-837	242	3	the	the	DET
admet-837	242	4	poor	poor	ADJ
admet-837	242	5	description	description	NOUN
admet-837	242	6	of	of	ADP
admet-837	242	7	alkanenes	alkanene	NOUN
admet-837	242	8	,	,	PUNCT
admet-837	242	9	amides	amide	NOUN
admet-837	242	10	and	and	CCONJ
admet-837	242	11	fluorocarbons	fluorocarbon	NOUN
admet-837	242	12	as	as	ADP
admet-837	242	13	solutes	solute	NOUN
admet-837	242	14	with	with	ADP
admet-837	242	15	the	the	DET
admet-837	242	16	new	new	ADJ
admet-837	242	17	parameters	parameter	NOUN
admet-837	242	18	.	.	PUNCT
admet-837	243	1	however	however	ADV
admet-837	243	2	,	,	PUNCT
admet-837	243	3	the	the	DET
admet-837	243	4	discussed	discuss	VERB
admet-837	243	5	groups	group	NOUN
admet-837	243	6	of	of	ADP
admet-837	243	7	substances	substance	NOUN
admet-837	243	8	as	as	SCONJ
admet-837	243	9	solvents	solvent	NOUN
admet-837	243	10	exhibit	exhibit	VERB
admet-837	243	11	better	well	ADJ
admet-837	243	12	-	-	PUNCT
admet-837	243	13	than	than	ADP
admet-837	243	14	-	-	PUNCT
admet-837	243	15	average	average	ADJ
admet-837	243	16	rmsd	rmsd	NOUN
admet-837	243	17	values	value	NOUN
admet-837	243	18	.	.	PUNCT
admet-837	244	1	this	this	PRON
admet-837	244	2	suggests	suggest	VERB
admet-837	244	3	that	that	SCONJ
admet-837	244	4	the	the	DET
admet-837	244	5	corresponding	correspond	VERB
admet-837	244	6	substance	substance	NOUN
admet-837	244	7	groups	group	NOUN
admet-837	244	8	or	or	CCONJ
admet-837	244	9	the	the	DET
admet-837	244	10	atom	atom	NOUN
admet-837	244	11	types	type	NOUN
admet-837	244	12	associated	associate	VERB
admet-837	244	13	with	with	ADP
admet-837	244	14	them	they	PRON
admet-837	244	15	do	do	AUX
admet-837	244	16	not	not	PART
admet-837	244	17	generally	generally	ADV
admet-837	244	18	fail	fail	VERB
admet-837	244	19	to	to	PART
admet-837	244	20	reflect	reflect	VERB
admet-837	244	21	interactions	interaction	NOUN
admet-837	244	22	.	.	PUNCT
admet-837	245	1	this	this	PRON
admet-837	245	2	raises	raise	VERB
admet-837	245	3	the	the	DET
admet-837	245	4	question	question	NOUN
admet-837	245	5	whether	whether	SCONJ
admet-837	245	6	identical	identical	ADJ
admet-837	245	7	atom	atom	NOUN
admet-837	245	8	types	type	NOUN
admet-837	245	9	are	be	AUX
admet-837	245	10	justified	justify	VERB
admet-837	245	11	for	for	ADP
admet-837	245	12	solute	solute	NOUN
admet-837	245	13	and	and	CCONJ
admet-837	245	14	solvent	solvent	NOUN
admet-837	245	15	if	if	SCONJ
admet-837	245	16	the	the	DET
admet-837	245	17	partial	partial	ADJ
admet-837	245	18	charges	charge	NOUN
admet-837	245	19	of	of	ADP
admet-837	245	20	the	the	DET
admet-837	245	21	molecules	molecule	NOUN
admet-837	245	22	are	be	AUX
admet-837	245	23	determined	determine	VERB
admet-837	245	24	differently	differently	ADV
admet-837	245	25	and	and	CCONJ
admet-837	245	26	the	the	DET
admet-837	245	27	polarization	polarization	NOUN
admet-837	245	28	effects	effect	NOUN
admet-837	245	29	are	be	AUX
admet-837	245	30	only	only	ADV
admet-837	245	31	approximated	approximate	VERB
admet-837	245	32	with	with	ADP
admet-837	245	33	ipolq	ipolq	NOUN
admet-837	245	34	-	-	PUNCT
admet-837	245	35	mod	mod	NOUN
admet-837	245	36	.	.	PROPN
admet-837	246	1	based	base	VERB
admet-837	246	2	on	on	ADP
admet-837	246	3	this	this	DET
admet-837	246	4	consideration	consideration	NOUN
admet-837	246	5	,	,	PUNCT
admet-837	246	6	there	there	PRON
admet-837	246	7	is	be	VERB
admet-837	246	8	a	a	DET
admet-837	246	9	risk	risk	NOUN
admet-837	246	10	of	of	ADP
admet-837	246	11	underfitting	underfitte	VERB
admet-837	246	12	model	model	NOUN
admet-837	246	13	parameters	parameter	NOUN
admet-837	246	14	if	if	SCONJ
admet-837	246	15	no	no	DET
admet-837	246	16	distinction	distinction	NOUN
admet-837	246	17	is	be	AUX
admet-837	246	18	made	make	VERB
admet-837	246	19	between	between	ADP
admet-837	246	20	the	the	DET
admet-837	246	21	atom	atom	NOUN
admet-837	246	22	type	type	NOUN
admet-837	246	23	adaptation	adaptation	NOUN
admet-837	246	24	in	in	ADP
admet-837	246	25	the	the	DET
admet-837	246	26	solute	solute	NOUN
admet-837	246	27	or	or	CCONJ
admet-837	246	28	solvent	solvent	NOUN
admet-837	246	29	.	.	PUNCT
admet-837	247	1	consequently	consequently	ADV
admet-837	247	2	,	,	PUNCT
admet-837	247	3	individual	individual	ADJ
admet-837	247	4	pair	pair	NOUN
admet-837	247	5	potentials	potential	NOUN
admet-837	247	6	might	might	AUX
admet-837	247	7	be	be	AUX
admet-837	247	8	ideal	ideal	ADJ
admet-837	247	9	,	,	PUNCT
admet-837	247	10	though	though	SCONJ
admet-837	247	11	this	this	PRON
admet-837	247	12	clearly	clearly	ADV
admet-837	247	13	leads	lead	VERB
admet-837	247	14	the	the	DET
admet-837	247	15	concept	concept	NOUN
admet-837	247	16	of	of	ADP
admet-837	247	17	a	a	DET
admet-837	247	18	general	general	ADJ
admet-837	247	19	force	force	NOUN
admet-837	247	20	field	field	NOUN
admet-837	247	21	ad	ad	NOUN
admet-837	247	22	absurdum	absurdum	NOUN
admet-837	247	23	.	.	PUNCT
admet-837	248	1	admet	admet	PROPN
admet-837	248	2	&	&	CCONJ
admet-837	248	3	dmpk	dmpk	PROPN
admet-837	248	4	8(3	8(3	NUM
admet-837	248	5	)	)	PUNCT
admet-837	248	6	(	(	PUNCT
admet-837	248	7	2020	2020	NUM
admet-837	248	8	)	)	PUNCT
admet-837	248	9	274	274	NUM
admet-837	248	10	-	-	SYM
admet-837	248	11	296	296	NUM
admet-837	248	12	gaff	gaff	NOUN
admet-837	248	13	/	/	SYM
admet-837	248	14	ipolq	ipolq	NOUN
admet-837	248	15	-	-	PUNCT
admet-837	248	16	mod+lj	mod+lj	NOUN
admet-837	248	17	-	-	NOUN
admet-837	248	18	fit	fit	ADJ
admet-837	248	19	for	for	ADP
admet-837	248	20	solvation	solvation	NOUN
admet-837	248	21	free	free	ADJ
admet-837	248	22	energy	energy	NOUN
admet-837	248	23	predictions	prediction	NOUN
admet-837	248	24	doi	doi	NOUN
admet-837	248	25	:	:	PUNCT
admet-837	248	26	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	248	27	285	285	NUM
admet-837	248	28	figure	figure	NOUN
admet-837	248	29	7	7	NUM
admet-837	248	30	.	.	PUNCT
admet-837	248	31	comparison	comparison	NOUN
admet-837	248	32	of	of	ADP
admet-837	248	33	rmsd	rmsd	NOUN
admet-837	248	34	-	-	PUNCT
admet-837	248	35	values	value	NOUN
admet-837	248	36	for	for	ADP
admet-837	248	37	the	the	DET
admet-837	248	38	solvation	solvation	NOUN
admet-837	248	39	free	free	ADJ
admet-837	248	40	energy	energy	NOUN
admet-837	248	41	results	result	NOUN
admet-837	248	42	from	from	ADP
admet-837	248	43	the	the	DET
admet-837	248	44	validation	validation	NOUN
admet-837	248	45	i	i	PRON
admet-837	248	46	data	datum	NOUN
admet-837	248	47	set	set	VERB
admet-837	248	48	obtained	obtain	VERB
admet-837	248	49	with	with	ADP
admet-837	248	50	the	the	DET
admet-837	248	51	various	various	ADJ
admet-837	248	52	model	model	NOUN
admet-837	248	53	parameters	parameter	NOUN
admet-837	248	54	.	.	PUNCT
admet-837	249	1	in	in	ADP
admet-837	249	2	diagram	diagram	NOUN
admet-837	249	3	a	a	PRON
admet-837	249	4	)	)	PUNCT
admet-837	249	5	,	,	PUNCT
admet-837	249	6	rmsd	rmsd	NOUN
admet-837	249	7	values	value	NOUN
admet-837	249	8	are	be	AUX
admet-837	249	9	given	give	VERB
admet-837	249	10	aggregated	aggregate	VERB
admet-837	249	11	by	by	ADP
admet-837	249	12	substance	substance	NOUN
admet-837	249	13	groups	group	NOUN
admet-837	249	14	in	in	ADP
admet-837	249	15	solutes	solute	NOUN
admet-837	249	16	,	,	PUNCT
admet-837	249	17	while	while	SCONJ
admet-837	249	18	in	in	ADP
admet-837	249	19	diagram	diagram	NOUN
admet-837	249	20	b	b	PROPN
admet-837	249	21	)	)	PUNCT
admet-837	249	22	,	,	PUNCT
admet-837	249	23	rmsd	rmsd	NOUN
admet-837	249	24	values	value	NOUN
admet-837	249	25	are	be	AUX
admet-837	249	26	given	give	VERB
admet-837	249	27	by	by	ADP
admet-837	249	28	substance	substance	NOUN
admet-837	249	29	groups	group	NOUN
admet-837	249	30	in	in	ADP
admet-837	249	31	solvents	solvent	NOUN
admet-837	249	32	.	.	PUNCT
admet-837	250	1	blue	blue	ADJ
admet-837	250	2	full	full	ADJ
admet-837	250	3	bars	bar	NOUN
admet-837	250	4	refer	refer	VERB
admet-837	250	5	to	to	ADP
admet-837	250	6	gaff	gaff	NOUN
admet-837	250	7	/	/	SYM
admet-837	250	8	resp	resp	NOUN
admet-837	250	9	,	,	PUNCT
admet-837	250	10	red	red	ADJ
admet-837	250	11	bars	bar	NOUN
admet-837	250	12	with	with	ADP
admet-837	250	13	rising	rise	VERB
admet-837	250	14	pattern	pattern	NOUN
admet-837	250	15	to	to	PART
admet-837	250	16	gaff	gaff	VERB
admet-837	250	17	/	/	SYM
admet-837	250	18	ipolq	ipolq	NOUN
admet-837	250	19	-	-	PUNCT
admet-837	250	20	mod	mod	NOUN
admet-837	250	21	and	and	CCONJ
admet-837	250	22	green	green	ADJ
admet-837	250	23	bars	bar	NOUN
admet-837	250	24	with	with	ADP
admet-837	250	25	sloping	slope	VERB
admet-837	250	26	pattern	pattern	NOUN
admet-837	250	27	to	to	PART
admet-837	250	28	gaff	gaff	VERB
admet-837	250	29	/	/	SYM
admet-837	250	30	ipolq	ipolq	NOUN
admet-837	250	31	-	-	PUNCT
admet-837	250	32	mod+lj	mod+lj	NOUN
admet-837	250	33	-	-	NOUN
admet-837	250	34	fit	fit	NOUN
admet-837	250	35	.	.	PUNCT
admet-837	251	1	the	the	DET
admet-837	251	2	bold	bold	ADJ
admet-837	251	3	horizontal	horizontal	ADJ
admet-837	251	4	lines	line	NOUN
admet-837	251	5	indicate	indicate	VERB
admet-837	251	6	the	the	DET
admet-837	251	7	overall	overall	ADJ
admet-837	251	8	rmsd	rmsd	NOUN
admet-837	251	9	values	value	NOUN
admet-837	251	10	for	for	ADP
admet-837	251	11	the	the	DET
admet-837	251	12	data	datum	NOUN
admet-837	251	13	set	set	VERB
admet-837	251	14	,	,	PUNCT
admet-837	251	15	whereas	whereas	SCONJ
admet-837	251	16	the	the	DET
admet-837	251	17	continuous	continuous	ADJ
admet-837	251	18	lines	line	NOUN
admet-837	251	19	represent	represent	VERB
admet-837	251	20	gaff	gaff	NOUN
admet-837	251	21	/	/	SYM
admet-837	251	22	resp	resp	NOUN
admet-837	251	23	,	,	PUNCT
admet-837	251	24	the	the	DET
admet-837	251	25	dashed	dash	VERB
admet-837	251	26	lines	line	NOUN
admet-837	251	27	gaff	gaff	NOUN
admet-837	251	28	/	/	SYM
admet-837	251	29	ipolq	ipolq	NOUN
admet-837	251	30	-	-	PUNCT
admet-837	251	31	mod	mod	NOUN
admet-837	251	32	and	and	CCONJ
admet-837	251	33	the	the	DET
admet-837	251	34	dash	dash	NOUN
admet-837	251	35	-	-	PUNCT
admet-837	251	36	dotted	dot	VERB
admet-837	251	37	lines	line	NOUN
admet-837	251	38	gaff	gaff	NOUN
admet-837	251	39	/	/	SYM
admet-837	251	40	ipolq	ipolq	NOUN
admet-837	251	41	-	-	PUNCT
admet-837	251	42	mod+lj	mod+lj	NOUN
admet-837	251	43	-	-	NOUN
admet-837	251	44	fit	fit	NOUN
admet-837	251	45	.	.	PUNCT
admet-837	252	1	however	however	ADV
admet-837	252	2	,	,	PUNCT
admet-837	252	3	not	not	PART
admet-837	252	4	only	only	ADV
admet-837	252	5	do	do	AUX
admet-837	252	6	the	the	DET
admet-837	252	7	rmsd	rmsd	ADJ
admet-837	252	8	values	value	NOUN
admet-837	252	9	differ	differ	VERB
admet-837	252	10	significantly	significantly	ADV
admet-837	252	11	between	between	ADP
admet-837	252	12	refittingand	refittingand	NOUN
admet-837	252	13	validation	validation	NOUN
admet-837	252	14	i	i	PRON
admet-837	252	15	data	datum	NOUN
admet-837	252	16	set	set	VERB
admet-837	252	17	for	for	ADP
admet-837	252	18	gaff	gaff	NOUN
admet-837	252	19	/	/	SYM
admet-837	252	20	ipolq	ipolq	NOUN
admet-837	252	21	-	-	PUNCT
admet-837	252	22	mod+lj	mod+lj	NOUN
admet-837	252	23	-	-	NOUN
admet-837	252	24	fit	fit	ADJ
admet-837	252	25	,	,	PUNCT
admet-837	252	26	but	but	CCONJ
admet-837	252	27	also	also	ADV
admet-837	252	28	between	between	ADP
admet-837	252	29	gaff	gaff	NOUN
admet-837	252	30	/	/	SYM
admet-837	252	31	resp	resp	NOUN
admet-837	252	32	and	and	CCONJ
admet-837	252	33	gaff	gaff	NOUN
admet-837	252	34	/	/	SYM
admet-837	252	35	ipolq	ipolq	NOUN
admet-837	252	36	-	-	PUNCT
admet-837	252	37	mod	mod	NOUN
admet-837	252	38	.	.	PUNCT
admet-837	253	1	the	the	DET
admet-837	253	2	differences	difference	NOUN
admet-837	253	3	in	in	ADP
admet-837	253	4	the	the	DET
admet-837	253	5	rmsd	rmsd	ADJ
admet-837	253	6	values	value	NOUN
admet-837	253	7	between	between	ADP
admet-837	253	8	refitting	refit	VERB
admet-837	253	9	and	and	CCONJ
admet-837	253	10	validation	validation	NOUN
admet-837	253	11	i	i	PRON
admet-837	253	12	data	datum	NOUN
admet-837	253	13	sets	set	NOUN
admet-837	253	14	are	be	AUX
admet-837	253	15	∆rmsdgaff	∆rmsdgaff	NUM
admet-837	253	16	/	/	SYM
admet-837	253	17	resp	resp	NOUN
admet-837	253	18	=	=	NUM
admet-837	253	19	1.34	1.34	NUM
admet-837	253	20	kj	kj	PROPN
admet-837	253	21	/	/	SYM
admet-837	253	22	mol	mol	PROPN
admet-837	253	23	,	,	PUNCT
admet-837	253	24	∆rmsdgaff	∆rmsdgaff	NUM
admet-837	253	25	/	/	SYM
admet-837	253	26	ipolq	ipolq	NOUN
admet-837	253	27	-	-	PUNCT
admet-837	253	28	mod	mod	NOUN
admet-837	253	29	=	=	PROPN
admet-837	253	30	1.43	1.43	NUM
admet-837	253	31	kj	kj	PROPN
admet-837	253	32	/	/	SYM
admet-837	253	33	mol	mol	ADP
admet-837	253	34	and	and	CCONJ
admet-837	253	35	∆rmsdgaff⁄ipolq	∆rmsdgaff⁄ipolq	NUM
admet-837	253	36	-	-	PUNCT
admet-837	253	37	mod+lj	mod+lj	NOUN
admet-837	253	38	-	-	NOUN
admet-837	253	39	fit	fit	ADJ
admet-837	253	40	=	=	SYM
admet-837	253	41	-0.75	-0.75	NUM
admet-837	253	42	kj	kj	PROPN
admet-837	253	43	/	/	SYM
admet-837	253	44	mol	mol	PROPN
admet-837	253	45	.	.	PROPN
admet-837	254	1	as	as	SCONJ
admet-837	254	2	the	the	DET
admet-837	254	3	systems	system	NOUN
admet-837	254	4	from	from	ADP
admet-837	254	5	both	both	DET
admet-837	254	6	data	datum	NOUN
admet-837	254	7	sets	set	NOUN
admet-837	254	8	are	be	AUX
admet-837	254	9	of	of	ADP
admet-837	254	10	similar	similar	ADJ
admet-837	254	11	complexity	complexity	NOUN
admet-837	254	12	and	and	CCONJ
admet-837	254	13	as	as	SCONJ
admet-837	254	14	identical	identical	ADJ
admet-837	254	15	simulation	simulation	NOUN
admet-837	254	16	protocols	protocol	NOUN
admet-837	254	17	were	be	AUX
admet-837	254	18	used	use	VERB
admet-837	254	19	leading	lead	VERB
admet-837	254	20	to	to	ADP
admet-837	254	21	comparable	comparable	ADJ
admet-837	254	22	statistical	statistical	ADJ
admet-837	254	23	accuracies	accuracy	NOUN
admet-837	254	24	,	,	PUNCT
admet-837	254	25	these	these	DET
admet-837	254	26	discrepancies	discrepancy	NOUN
admet-837	254	27	can	can	AUX
admet-837	254	28	not	not	PART
admet-837	254	29	be	be	AUX
admet-837	254	30	attributed	attribute	VERB
admet-837	254	31	to	to	ADP
admet-837	254	32	systematic	systematic	ADJ
admet-837	254	33	errors	error	NOUN
admet-837	254	34	in	in	ADP
admet-837	254	35	the	the	DET
admet-837	254	36	calculation	calculation	NOUN
admet-837	254	37	of	of	ADP
admet-837	254	38	δgsolv	δgsolv	NOUN
admet-837	254	39	.	.	PUNCT
admet-837	255	1	a	a	DET
admet-837	255	2	further	further	ADJ
admet-837	255	3	analysis	analysis	NOUN
admet-837	255	4	(	(	PUNCT
admet-837	255	5	see	see	VERB
admet-837	255	6	si	si	NOUN
admet-837	255	7	)	)	PUNCT
admet-837	255	8	highlights	highlight	NOUN
admet-837	255	9	that	that	SCONJ
admet-837	255	10	the	the	DET
admet-837	255	11	accuracies	accuracy	NOUN
admet-837	255	12	obtained	obtain	VERB
admet-837	255	13	from	from	ADP
admet-837	255	14	the	the	DET
admet-837	255	15	validation	validation	NOUN
admet-837	255	16	i	i	PRON
admet-837	255	17	data	datum	NOUN
admet-837	255	18	set	set	VERB
admet-837	255	19	do	do	AUX
admet-837	255	20	not	not	PART
admet-837	255	21	represent	represent	VERB
admet-837	255	22	the	the	DET
admet-837	255	23	predictive	predictive	ADJ
admet-837	255	24	quality	quality	NOUN
admet-837	255	25	of	of	ADP
admet-837	255	26	neither	neither	PRON
admet-837	255	27	of	of	ADP
admet-837	255	28	the	the	DET
admet-837	255	29	models	model	NOUN
admet-837	255	30	.	.	PUNCT
admet-837	256	1	evaluation	evaluation	NOUN
admet-837	256	2	of	of	ADP
admet-837	256	3	the	the	DET
admet-837	256	4	validation	validation	PROPN
admet-837	256	5	ii	ii	PROPN
admet-837	256	6	data	datum	NOUN
admet-837	256	7	set	set	VERB
admet-837	256	8	as	as	ADP
admet-837	256	9	a	a	DET
admet-837	256	10	consequence	consequence	NOUN
admet-837	256	11	,	,	PUNCT
admet-837	256	12	the	the	DET
admet-837	256	13	validation	validation	PROPN
admet-837	256	14	ii	ii	PROPN
admet-837	256	15	data	datum	NOUN
admet-837	256	16	set	set	VERB
admet-837	256	17	was	be	AUX
admet-837	256	18	introduced	introduce	VERB
admet-837	256	19	for	for	ADP
admet-837	256	20	the	the	DET
admet-837	256	21	prediction	prediction	NOUN
admet-837	256	22	of	of	ADP
admet-837	256	23	relative	relative	ADJ
admet-837	256	24	solubilities	solubility	NOUN
admet-837	256	25	for	for	ADP
admet-837	256	26	the	the	DET
admet-837	256	27	more	more	ADV
admet-837	256	28	complex	complex	ADJ
admet-837	256	29	solute	solute	ADJ
admet-837	256	30	substances	substance	NOUN
admet-837	256	31	haloperidol	haloperidol	NOUN
admet-837	256	32	,	,	PUNCT
admet-837	256	33	phenacetin	phenacetin	NOUN
admet-837	256	34	,	,	PUNCT
admet-837	256	35	temazepam	temazepam	NOUN
admet-837	256	36	and	and	CCONJ
admet-837	256	37	trimethoprim	trimethoprim	NOUN
admet-837	256	38	.	.	PUNCT
admet-837	257	1	based	base	VERB
admet-837	257	2	on	on	ADP
admet-837	257	3	the	the	DET
admet-837	257	4	calculation	calculation	NOUN
admet-837	257	5	of	of	ADP
admet-837	257	6	42	42	NUM
admet-837	257	7	solute	solute	NOUN
admet-837	257	8	/	/	SYM
admet-837	257	9	solvent	solvent	NOUN
admet-837	257	10	pairs	pair	NOUN
admet-837	257	11	,	,	PUNCT
admet-837	257	12	237	237	NUM
admet-837	257	13	individual	individual	ADJ
admet-837	257	14	relative	relative	ADJ
admet-837	257	15	solubilities	solubility	NOUN
admet-837	257	16	can	can	AUX
admet-837	257	17	be	be	AUX
admet-837	257	18	determined	determine	VERB
admet-837	257	19	according	accord	VERB
admet-837	257	20	to	to	ADP
admet-837	257	21	eq	eq	PROPN
admet-837	257	22	.	.	PUNCT
admet-837	258	1	(	(	PUNCT
admet-837	258	2	1	1	X
admet-837	258	3	)	)	PUNCT
admet-837	258	4	using	use	VERB
admet-837	258	5	combinatorics	combinatoric	NOUN
admet-837	258	6	,	,	PUNCT
admet-837	258	7	which	which	PRON
admet-837	258	8	are	be	AUX
admet-837	258	9	plotted	plot	VERB
admet-837	258	10	against	against	ADP
admet-837	258	11	experimental	experimental	ADJ
admet-837	258	12	data	datum	NOUN
admet-837	259	1	[	[	X
admet-837	259	2	132	132	NUM
admet-837	259	3	]	]	PUNCT
admet-837	259	4	in	in	ADP
admet-837	259	5	figure	figure	NOUN
admet-837	259	6	8	8	NUM
admet-837	259	7	.	.	PUNCT
admet-837	259	8	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	259	9	mecklenfeld	mecklenfeld	PROPN
admet-837	259	10	and	and	CCONJ
admet-837	259	11	raabe	raabe	PROPN
admet-837	259	12	admet	admet	PROPN
admet-837	259	13	&	&	CCONJ
admet-837	259	14	dmpk	dmpk	PROPN
admet-837	259	15	8(3	8(3	NUM
admet-837	259	16	)	)	PUNCT
admet-837	259	17	(	(	PUNCT
admet-837	259	18	2020	2020	NUM
admet-837	259	19	)	)	PUNCT
admet-837	259	20	274	274	NUM
admet-837	259	21	-	-	SYM
admet-837	259	22	296	296	NUM
admet-837	259	23	286	286	NUM
admet-837	259	24	figure	figure	NOUN
admet-837	259	25	8	8	NUM
admet-837	259	26	.	.	PUNCT
admet-837	260	1	relative	relative	ADJ
admet-837	260	2	solubilities	solubility	NOUN
admet-837	260	3	obtained	obtain	VERB
admet-837	260	4	from	from	ADP
admet-837	260	5	simulated	simulated	ADJ
admet-837	260	6	solvation	solvation	NOUN
admet-837	260	7	free	free	ADJ
admet-837	260	8	energies	energy	NOUN
admet-837	260	9	of	of	ADP
admet-837	260	10	the	the	DET
admet-837	260	11	validation	validation	PROPN
admet-837	260	12	ii	ii	PROPN
admet-837	260	13	data	datum	NOUN
admet-837	260	14	set	set	VERB
admet-837	260	15	over	over	ADP
admet-837	260	16	experimental	experimental	ADJ
admet-837	260	17	data	datum	NOUN
admet-837	261	1	[	[	X
admet-837	261	2	132	132	NUM
admet-837	261	3	]	]	PUNCT
admet-837	261	4	.	.	PUNCT
admet-837	262	1	blue	blue	ADJ
admet-837	262	2	hollow	hollow	ADJ
admet-837	262	3	symbols	symbol	NOUN
admet-837	262	4	refer	refer	VERB
admet-837	262	5	to	to	ADP
admet-837	262	6	gaff	gaff	NOUN
admet-837	262	7	/	/	SYM
admet-837	262	8	resp	resp	NOUN
admet-837	262	9	,	,	PUNCT
admet-837	262	10	while	while	SCONJ
admet-837	262	11	green	green	ADJ
admet-837	262	12	full	full	ADJ
admet-837	262	13	symbols	symbol	NOUN
admet-837	262	14	represent	represent	VERB
admet-837	262	15	gaff	gaff	NOUN
admet-837	262	16	/	/	SYM
admet-837	262	17	ipolq	ipolq	NOUN
admet-837	262	18	-	-	PUNCT
admet-837	262	19	mod+lj	mod+lj	NOUN
admet-837	262	20	-	-	NOUN
admet-837	262	21	fit	fit	NOUN
admet-837	262	22	.	.	PUNCT
admet-837	263	1	solutes	solute	NOUN
admet-837	263	2	haloperidol	haloperidol	NOUN
admet-837	263	3	,	,	PUNCT
admet-837	263	4	phenacetin	phenacetin	NOUN
admet-837	263	5	,	,	PUNCT
admet-837	263	6	temazepam	temazepam	NOUN
admet-837	263	7	and	and	CCONJ
admet-837	263	8	trimethoprim	trimethoprim	NOUN
admet-837	263	9	are	be	AUX
admet-837	263	10	displayed	display	VERB
admet-837	263	11	by	by	ADP
admet-837	263	12	squares	square	NOUN
admet-837	263	13	,	,	PUNCT
admet-837	263	14	circles	circle	NOUN
admet-837	263	15	,	,	PUNCT
admet-837	263	16	triangles	triangle	NOUN
admet-837	263	17	and	and	CCONJ
admet-837	263	18	diamond	diamond	NOUN
admet-837	263	19	shapes	shape	NOUN
admet-837	263	20	respectively	respectively	ADV
admet-837	263	21	.	.	PUNCT
admet-837	264	1	due	due	ADP
admet-837	264	2	to	to	ADP
admet-837	264	3	the	the	DET
admet-837	264	4	consistently	consistently	ADV
admet-837	264	5	poor	poor	ADJ
admet-837	264	6	performance	performance	NOUN
admet-837	264	7	of	of	ADP
admet-837	264	8	gaff	gaff	NOUN
admet-837	264	9	/	/	SYM
admet-837	264	10	ipolq	ipolq	NOUN
admet-837	264	11	-	-	PUNCT
admet-837	264	12	mod	mod	NOUN
admet-837	264	13	,	,	PUNCT
admet-837	264	14	only	only	ADV
admet-837	264	15	gaff	gaff	NOUN
admet-837	264	16	/	/	SYM
admet-837	264	17	resp	resp	NOUN
admet-837	264	18	and	and	CCONJ
admet-837	264	19	gaff	gaff	NOUN
admet-837	264	20	/	/	SYM
admet-837	264	21	ipolqmod+lj	ipolqmod+lj	NOUN
admet-837	264	22	-	-	PUNCT
admet-837	264	23	fit	fit	ADJ
admet-837	264	24	models	model	NOUN
admet-837	264	25	are	be	AUX
admet-837	264	26	compared	compare	VERB
admet-837	264	27	for	for	ADP
admet-837	264	28	the	the	DET
admet-837	264	29	validation	validation	PROPN
admet-837	264	30	ii	ii	PROPN
admet-837	264	31	data	datum	NOUN
admet-837	264	32	set	set	VERB
admet-837	264	33	.	.	PUNCT
admet-837	265	1	figure	figure	NOUN
admet-837	265	2	8	8	NUM
admet-837	265	3	illustrates	illustrate	VERB
admet-837	265	4	the	the	DET
admet-837	265	5	poor	poor	ADJ
admet-837	265	6	description	description	NOUN
admet-837	265	7	of	of	ADP
admet-837	265	8	relative	relative	ADJ
admet-837	265	9	solubilities	solubility	NOUN
admet-837	265	10	for	for	ADP
admet-837	265	11	solvate	solvate	ADJ
admet-837	265	12	haloperidol	haloperidol	NOUN
admet-837	265	13	and	and	CCONJ
admet-837	265	14	solvent	solvent	NOUN
admet-837	265	15	glycerol	glycerol	NOUN
admet-837	265	16	with	with	ADP
admet-837	265	17	gaff	gaff	NOUN
admet-837	265	18	/	/	SYM
admet-837	265	19	resp	resp	NOUN
admet-837	265	20	.	.	PUNCT
admet-837	266	1	however	however	ADV
admet-837	266	2	,	,	PUNCT
admet-837	266	3	other	other	ADJ
admet-837	266	4	relative	relative	ADJ
admet-837	266	5	solubilities	solubility	NOUN
admet-837	266	6	also	also	ADV
admet-837	266	7	show	show	VERB
admet-837	266	8	significant	significant	ADJ
admet-837	266	9	deviations	deviation	NOUN
admet-837	266	10	from	from	ADP
admet-837	266	11	the	the	DET
admet-837	266	12	experimental	experimental	ADJ
admet-837	266	13	reference	reference	NOUN
admet-837	266	14	data	datum	NOUN
admet-837	266	15	,	,	PUNCT
admet-837	266	16	especially	especially	ADV
admet-837	266	17	for	for	ADP
admet-837	266	18	gaff	gaff	NOUN
admet-837	266	19	/	/	SYM
admet-837	266	20	resp	resp	NOUN
admet-837	266	21	.	.	PUNCT
admet-837	266	22	table	table	NOUN
admet-837	266	23	6	6	NUM
admet-837	266	24	summarizes	summarize	NOUN
admet-837	266	25	rmsd	rmsd	VERB
admet-837	266	26	and	and	CCONJ
admet-837	266	27	mae	mae	PROPN
admet-837	266	28	deviations	deviation	NOUN
admet-837	266	29	as	as	ADV
admet-837	266	30	well	well	ADV
admet-837	266	31	as	as	ADP
admet-837	266	32	slopes	slope	NOUN
admet-837	266	33	m	m	VERB
admet-837	266	34	and	and	CCONJ
admet-837	266	35	coefficients	coefficient	NOUN
admet-837	266	36	r	r	NOUN
admet-837	266	37	of	of	ADP
admet-837	266	38	the	the	DET
admet-837	266	39	regression	regression	NOUN
admet-837	266	40	lines	line	NOUN
admet-837	266	41	.	.	PUNCT
admet-837	267	1	even	even	ADV
admet-837	267	2	when	when	SCONJ
admet-837	267	3	the	the	DET
admet-837	267	4	haloperidol	haloperidol	NOUN
admet-837	267	5	/	/	SYM
admet-837	267	6	glycerol	glycerol	NOUN
admet-837	267	7	systems	system	NOUN
admet-837	267	8	are	be	AUX
admet-837	267	9	excluded	exclude	VERB
admet-837	267	10	,	,	PUNCT
admet-837	267	11	gaff	gaff	NOUN
admet-837	267	12	/	/	SYM
admet-837	267	13	ipolq	ipolq	NOUN
admet-837	267	14	-	-	PUNCT
admet-837	267	15	mod+lj	mod+lj	NOUN
admet-837	267	16	-	-	ADJ
admet-837	267	17	fit	fit	NOUN
admet-837	267	18	has	have	VERB
admet-837	267	19	a	a	DET
admet-837	267	20	significantly	significantly	ADV
admet-837	267	21	better	well	ADJ
admet-837	267	22	overall	overall	ADJ
admet-837	267	23	accuracy	accuracy	NOUN
admet-837	267	24	than	than	ADP
admet-837	267	25	gaff	gaff	NOUN
admet-837	267	26	/	/	SYM
admet-837	267	27	resp	resp	NOUN
admet-837	267	28	.	.	PUNCT
admet-837	268	1	table	table	NOUN
admet-837	268	2	6	6	NUM
admet-837	268	3	.	.	PUNCT
admet-837	269	1	summary	summary	NOUN
admet-837	269	2	of	of	ADP
admet-837	269	3	the	the	DET
admet-837	269	4	evaluation	evaluation	NOUN
admet-837	269	5	of	of	ADP
admet-837	269	6	solvation	solvation	NOUN
admet-837	269	7	free	free	ADJ
admet-837	269	8	energy	energy	NOUN
admet-837	269	9	results	result	NOUN
admet-837	269	10	from	from	ADP
admet-837	269	11	the	the	DET
admet-837	269	12	validation	validation	PROPN
admet-837	269	13	ii	ii	PROPN
admet-837	269	14	data	datum	NOUN
admet-837	269	15	set	set	VERB
admet-837	269	16	.	.	PUNCT
admet-837	270	1	besides	besides	SCONJ
admet-837	270	2	the	the	DET
admet-837	270	3	rootmean	rootmean	ADJ
admet-837	270	4	-	-	PUNCT
admet-837	270	5	square	square	NOUN
admet-837	270	6	deviations	deviation	NOUN
admet-837	270	7	(	(	PUNCT
admet-837	270	8	rmsd	rmsd	NOUN
admet-837	270	9	)	)	PUNCT
admet-837	270	10	and	and	CCONJ
admet-837	270	11	the	the	DET
admet-837	270	12	mean	mean	ADJ
admet-837	270	13	absolute	absolute	ADJ
admet-837	270	14	errors	error	NOUN
admet-837	270	15	(	(	PUNCT
admet-837	270	16	mae	mae	PROPN
admet-837	270	17	)	)	PUNCT
admet-837	270	18	,	,	PUNCT
admet-837	270	19	the	the	DET
admet-837	270	20	slopes	slope	NOUN
admet-837	270	21	m	m	VERB
admet-837	270	22	of	of	ADP
admet-837	270	23	the	the	DET
admet-837	270	24	linear	linear	ADJ
admet-837	270	25	fitting	fitting	ADJ
admet-837	270	26	curves	curve	NOUN
admet-837	270	27	with	with	ADP
admet-837	270	28	corresponding	correspond	VERB
admet-837	270	29	pearson	pearson	NOUN
admet-837	270	30	correlation	correlation	NOUN
admet-837	270	31	coefficients	coefficient	NOUN
admet-837	270	32	r	r	NOUN
admet-837	270	33	are	be	AUX
admet-837	270	34	given	give	VERB
admet-837	270	35	.	.	PUNCT
admet-837	271	1	in	in	ADP
admet-837	271	2	order	order	NOUN
admet-837	271	3	to	to	PART
admet-837	271	4	determine	determine	VERB
admet-837	271	5	the	the	DET
admet-837	271	6	effect	effect	NOUN
admet-837	271	7	of	of	ADP
admet-837	271	8	the	the	DET
admet-837	271	9	outliers	outlier	NOUN
admet-837	271	10	for	for	ADP
admet-837	271	11	gaff	gaff	NOUN
admet-837	271	12	/	/	SYM
admet-837	271	13	resp	resp	NOUN
admet-837	271	14	,	,	PUNCT
admet-837	271	15	the	the	DET
admet-837	271	16	results	result	NOUN
admet-837	271	17	with	with	ADP
admet-837	271	18	haloperidol	haloperidol	NOUN
admet-837	271	19	as	as	ADP
admet-837	271	20	solute	solute	NOUN
admet-837	271	21	and	and	CCONJ
admet-837	271	22	glycerol	glycerol	NOUN
admet-837	271	23	as	as	SCONJ
admet-837	271	24	solvent	solvent	NOUN
admet-837	271	25	were	be	AUX
admet-837	271	26	not	not	PART
admet-837	271	27	considered	consider	VERB
admet-837	271	28	for	for	ADP
admet-837	271	29	the	the	DET
admet-837	271	30	values	value	NOUN
admet-837	271	31	in	in	ADP
admet-837	271	32	brackets	bracket	NOUN
admet-837	271	33	.	.	PUNCT
admet-837	272	1	rmsd	rmsd	PROPN
admet-837	272	2	and	and	CCONJ
admet-837	272	3	mae	mae	PROPN
admet-837	272	4	deviations	deviation	NOUN
admet-837	272	5	for	for	ADP
admet-837	272	6	the	the	DET
admet-837	272	7	individual	individual	ADJ
admet-837	272	8	solute	solute	NOUN
admet-837	272	9	compounds	compound	NOUN
admet-837	272	10	are	be	AUX
admet-837	272	11	given	give	VERB
admet-837	272	12	below	below	ADP
admet-837	272	13	the	the	DET
admet-837	272	14	overall	overall	ADJ
admet-837	272	15	values	value	NOUN
admet-837	272	16	.	.	PUNCT
admet-837	273	1	gaff	gaff	NOUN
admet-837	273	2	/	/	SYM
admet-837	273	3	resp	resp	NOUN
admet-837	273	4	gaff	gaff	NOUN
admet-837	273	5	/	/	SYM
admet-837	273	6	ipolq	ipolq	NOUN
admet-837	273	7	-	-	PUNCT
admet-837	273	8	mod+lj	mod+lj	NOUN
admet-837	273	9	-	-	PUNCT
admet-837	273	10	fit	fit	ADJ
admet-837	273	11	rmsd	rmsd	NOUN
admet-837	273	12	6.14	6.14	NUM
admet-837	273	13	(	(	PUNCT
admet-837	273	14	2.98	2.98	NUM
admet-837	273	15	)	)	PUNCT
admet-837	273	16	2.28	2.28	NUM
admet-837	273	17	(	(	PUNCT
admet-837	273	18	2.26	2.26	NUM
admet-837	273	19	)	)	PUNCT
admet-837	273	20	haloperidol	haloperidol	VERB
admet-837	273	21	11.53	11.53	NUM
admet-837	273	22	(	(	PUNCT
admet-837	273	23	2.91	2.91	NUM
admet-837	273	24	)	)	PUNCT
admet-837	273	25	2.03	2.03	NUM
admet-837	273	26	(	(	PUNCT
admet-837	273	27	1.89	1.89	NUM
admet-837	273	28	)	)	PUNCT
admet-837	273	29	phenacetin	phenacetin	NOUN
admet-837	273	30	1.92	1.92	NUM
admet-837	273	31	2.97	2.97	NUM
admet-837	273	32	temazepam	temazepam	NOUN
admet-837	273	33	3.27	3.27	NUM
admet-837	273	34	2.24	2.24	NUM
admet-837	273	35	trimethoprim	trimethoprim	NOUN
admet-837	273	36	2.09	2.09	NUM
admet-837	273	37	0.51	0.51	NUM
admet-837	273	38	mae	mae	PROPN
admet-837	273	39	3.41	3.41	NUM
admet-837	273	40	(	(	PUNCT
admet-837	273	41	2.40	2.40	NUM
admet-837	273	42	)	)	PUNCT
admet-837	273	43	1.74	1.74	NUM
admet-837	273	44	(	(	PUNCT
admet-837	273	45	1.72	1.72	NUM
admet-837	273	46	)	)	PUNCT
admet-837	273	47	haloperidol	haloperidol	NOUN
admet-837	273	48	6.78	6.78	NUM
admet-837	273	49	(	(	PUNCT
admet-837	273	50	2.45	2.45	NUM
admet-837	273	51	)	)	PUNCT
admet-837	273	52	1.67	1.67	NUM
admet-837	273	53	(	(	PUNCT
admet-837	273	54	1.55	1.55	NUM
admet-837	273	55	)	)	PUNCT
admet-837	273	56	phenacetin	phenacetin	NOUN
admet-837	273	57	1.55	1.55	NUM
admet-837	273	58	2.49	2.49	NUM
admet-837	273	59	temazepam	temazepam	NOUN
admet-837	273	60	2.66	2.66	NUM
admet-837	273	61	1.66	1.66	NUM
admet-837	273	62	trimethoprim	trimethoprim	NOUN
admet-837	273	63	1.80	1.80	NUM
admet-837	273	64	0.45	0.45	NUM
admet-837	273	65	slope	slope	NOUN
admet-837	273	66	m	m	VERB
admet-837	273	67	0.5550	0.5550	NUM
admet-837	273	68	(	(	PUNCT
admet-837	273	69	1.1032	1.1032	NUM
admet-837	273	70	)	)	PUNCT
admet-837	273	71	1.2512	1.2512	NUM
admet-837	273	72	(	(	PUNCT
admet-837	273	73	1.2311	1.2311	NUM
admet-837	273	74	)	)	PUNCT
admet-837	273	75	pearson	pearson	NOUN
admet-837	273	76	r	r	PROPN
admet-837	273	77	0.2358	0.2358	NUM
admet-837	273	78	(	(	PUNCT
admet-837	273	79	0.6859	0.6859	NUM
admet-837	273	80	)	)	PUNCT
admet-837	273	81	0.8286	0.8286	NUM
admet-837	273	82	(	(	PUNCT
admet-837	273	83	0.8183	0.8183	NUM
admet-837	273	84	)	)	PUNCT
admet-837	273	85	depending	depend	VERB
admet-837	273	86	on	on	ADP
admet-837	273	87	whether	whether	SCONJ
admet-837	273	88	the	the	DET
admet-837	273	89	haloperidol	haloperidol	NOUN
admet-837	273	90	/	/	SYM
admet-837	273	91	glycerol	glycerol	NOUN
admet-837	273	92	outliers	outlier	NOUN
admet-837	273	93	are	be	AUX
admet-837	273	94	taken	take	VERB
admet-837	273	95	into	into	ADP
admet-837	273	96	account	account	NOUN
admet-837	273	97	,	,	PUNCT
admet-837	273	98	the	the	DET
admet-837	273	99	reduction	reduction	NOUN
admet-837	273	100	of	of	ADP
admet-837	273	101	the	the	DET
admet-837	273	102	rmsd	rmsd	ADJ
admet-837	273	103	value	value	NOUN
admet-837	273	104	from	from	ADP
admet-837	273	105	the	the	DET
admet-837	273	106	validation	validation	PROPN
admet-837	273	107	ii	ii	PROPN
admet-837	273	108	data	datum	NOUN
admet-837	273	109	set	set	VERB
admet-837	273	110	for	for	ADP
admet-837	273	111	gaff	gaff	NOUN
admet-837	273	112	/	/	SYM
admet-837	273	113	ipolq	ipolq	NOUN
admet-837	273	114	-	-	PUNCT
admet-837	273	115	mod+lj	mod+lj	NOUN
admet-837	273	116	-	-	ADJ
admet-837	273	117	fit	fit	ADJ
admet-837	273	118	compared	compare	VERB
admet-837	273	119	to	to	PART
admet-837	273	120	gaff	gaff	VERB
admet-837	273	121	/	/	SYM
admet-837	273	122	resp	resp	NOUN
admet-837	273	123	is	be	AUX
admet-837	273	124	between	between	ADP
admet-837	273	125	24	24	NUM
admet-837	273	126	63	63	NUM
admet-837	273	127	%	%	NOUN
admet-837	273	128	,	,	PUNCT
admet-837	273	129	which	which	PRON
admet-837	273	130	corresponds	correspond	VERB
admet-837	273	131	to	to	ADP
admet-837	273	132	a	a	DET
admet-837	273	133	mean	mean	ADJ
admet-837	273	134	value	value	NOUN
admet-837	273	135	of	of	ADP
admet-837	273	136	approximately	approximately	ADV
admet-837	273	137	44	44	NUM
admet-837	273	138	%	%	NOUN
admet-837	273	139	.	.	PUNCT
admet-837	274	1	this	this	DET
admet-837	274	2	value	value	NOUN
admet-837	274	3	agrees	agree	VERB
admet-837	274	4	very	very	ADV
admet-837	274	5	well	well	ADV
admet-837	274	6	with	with	ADP
admet-837	274	7	the	the	DET
admet-837	274	8	decrease	decrease	NOUN
admet-837	274	9	in	in	ADP
admet-837	274	10	the	the	DET
admet-837	274	11	rmsd	rmsd	ADJ
admet-837	274	12	value	value	NOUN
admet-837	274	13	of	of	ADP
admet-837	274	14	about	about	ADV
admet-837	274	15	42	42	NUM
admet-837	274	16	%	%	NOUN
admet-837	274	17	for	for	ADP
admet-837	274	18	a	a	DET
admet-837	274	19	hypothetical	hypothetical	ADJ
admet-837	274	20	basis	basis	NOUN
admet-837	274	21	population	population	NOUN
admet-837	274	22	from	from	ADP
admet-837	274	23	the	the	DET
admet-837	274	24	refitting	refit	VERB
admet-837	274	25	and	and	CCONJ
admet-837	274	26	validation	validation	NOUN
admet-837	274	27	i	i	PRON
admet-837	274	28	data	datum	NOUN
admet-837	274	29	set	set	VERB
admet-837	274	30	as	as	SCONJ
admet-837	274	31	discussed	discuss	VERB
admet-837	274	32	in	in	ADP
admet-837	274	33	the	the	DET
admet-837	274	34	si	si	NOUN
admet-837	274	35	.	.	PUNCT
admet-837	275	1	in	in	ADP
admet-837	275	2	contrast	contrast	NOUN
admet-837	275	3	,	,	PUNCT
admet-837	275	4	the	the	DET
admet-837	275	5	validation	validation	NOUN
admet-837	275	6	i	i	PRON
admet-837	275	7	data	data	VERB
admet-837	275	8	set	set	VERB
admet-837	275	9	shows	show	VERB
admet-837	275	10	a	a	DET
admet-837	275	11	decrease	decrease	NOUN
admet-837	275	12	of	of	ADP
admet-837	275	13	only	only	ADV
admet-837	275	14	5	5	NUM
admet-837	275	15	%	%	NOUN
admet-837	275	16	.	.	PUNCT
admet-837	276	1	we	we	PRON
admet-837	276	2	therefore	therefore	ADV
admet-837	276	3	conclude	conclude	VERB
admet-837	276	4	that	that	SCONJ
admet-837	276	5	the	the	DET
admet-837	276	6	validation	validation	PROPN
admet-837	276	7	ii	ii	PROPN
admet-837	276	8	data	datum	NOUN
admet-837	276	9	set	set	VERB
admet-837	276	10	gives	give	VERB
admet-837	276	11	a	a	DET
admet-837	276	12	more	more	ADV
admet-837	276	13	reasonable	reasonable	ADJ
admet-837	276	14	estimate	estimate	NOUN
admet-837	276	15	for	for	ADP
admet-837	276	16	the	the	DET
admet-837	276	17	potential	potential	NOUN
admet-837	276	18	of	of	ADP
admet-837	276	19	our	our	PRON
admet-837	276	20	newly	newly	ADV
admet-837	276	21	developed	develop	VERB
admet-837	276	22	model	model	NOUN
admet-837	276	23	parameters	parameter	NOUN
admet-837	276	24	aiming	aim	VERB
admet-837	276	25	at	at	ADP
admet-837	276	26	improved	improved	ADJ
admet-837	276	27	predictions	prediction	NOUN
admet-837	276	28	of	of	ADP
admet-837	276	29	solvation	solvation	NOUN
admet-837	276	30	free	free	ADJ
admet-837	276	31	energies	energy	NOUN
admet-837	276	32	and	and	CCONJ
admet-837	276	33	relative	relative	ADJ
admet-837	276	34	solubilities	solubility	NOUN
admet-837	276	35	.	.	PUNCT
admet-837	277	1	admet	admet	PROPN
admet-837	277	2	&	&	CCONJ
admet-837	277	3	dmpk	dmpk	PROPN
admet-837	277	4	8(3	8(3	NUM
admet-837	277	5	)	)	PUNCT
admet-837	277	6	(	(	PUNCT
admet-837	277	7	2020	2020	NUM
admet-837	277	8	)	)	PUNCT
admet-837	277	9	274	274	NUM
admet-837	277	10	-	-	SYM
admet-837	277	11	296	296	NUM
admet-837	277	12	gaff	gaff	NOUN
admet-837	277	13	/	/	SYM
admet-837	277	14	ipolq	ipolq	NOUN
admet-837	277	15	-	-	PUNCT
admet-837	277	16	mod+lj	mod+lj	NOUN
admet-837	277	17	-	-	NOUN
admet-837	277	18	fit	fit	ADJ
admet-837	277	19	for	for	ADP
admet-837	277	20	solvation	solvation	NOUN
admet-837	277	21	free	free	ADJ
admet-837	277	22	energy	energy	NOUN
admet-837	277	23	predictions	prediction	NOUN
admet-837	277	24	doi	doi	NOUN
admet-837	277	25	:	:	PUNCT
admet-837	277	26	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	277	27	287	287	NUM
admet-837	277	28	evaluation	evaluation	NOUN
admet-837	277	29	of	of	ADP
admet-837	277	30	the	the	DET
admet-837	277	31	validation	validation	NOUN
admet-837	277	32	iii	iii	NUM
admet-837	277	33	data	datum	NOUN
admet-837	277	34	set	set	VERB
admet-837	277	35	for	for	ADP
admet-837	277	36	validation	validation	NOUN
admet-837	277	37	iii	iii	NOUN
admet-837	277	38	,	,	PUNCT
admet-837	277	39	100	100	NUM
admet-837	277	40	liquid	liquid	ADJ
admet-837	277	41	densities	density	NOUN
admet-837	277	42	of	of	ADP
admet-837	277	43	binary	binary	ADJ
admet-837	277	44	mixtures	mixture	NOUN
admet-837	277	45	were	be	AUX
admet-837	277	46	calculated	calculate	VERB
admet-837	277	47	.	.	PUNCT
admet-837	278	1	simulation	simulation	NOUN
admet-837	278	2	results	result	VERB
admet-837	278	3	over	over	ADP
admet-837	278	4	experimental	experimental	ADJ
admet-837	278	5	reference	reference	NOUN
admet-837	278	6	data	datum	NOUN
admet-837	278	7	[	[	X
admet-837	278	8	102,118,120,133–138	102,118,120,133–138	NUM
admet-837	278	9	]	]	PUNCT
admet-837	278	10	are	be	AUX
admet-837	278	11	given	give	VERB
admet-837	278	12	in	in	ADP
admet-837	278	13	figure	figure	NOUN
admet-837	278	14	9	9	NUM
admet-837	278	15	.	.	PUNCT
admet-837	279	1	figure	figure	NOUN
admet-837	279	2	9	9	NUM
admet-837	279	3	.	.	PUNCT
admet-837	279	4	comparison	comparison	NOUN
admet-837	279	5	of	of	ADP
admet-837	279	6	simulated	simulated	ADJ
admet-837	279	7	densities	density	NOUN
admet-837	279	8	ρsimulation	ρsimulation	NOUN
admet-837	279	9	vs.	vs.	ADP
admet-837	279	10	experimental	experimental	ADJ
admet-837	279	11	reference	reference	NOUN
admet-837	279	12	data	data	VERB
admet-837	279	13	ρexperiment	ρexperiment	NOUN
admet-837	279	14	[	[	X
admet-837	279	15	102,118,120,133–138	102,118,120,133–138	NUM
admet-837	279	16	]	]	PUNCT
admet-837	279	17	for	for	ADP
admet-837	279	18	binary	binary	ADJ
admet-837	279	19	mixtures	mixture	NOUN
admet-837	279	20	from	from	ADP
admet-837	279	21	the	the	DET
admet-837	279	22	validation	validation	NOUN
admet-837	279	23	iii	iii	NUM
admet-837	279	24	data	datum	NOUN
admet-837	279	25	set	set	VERB
admet-837	279	26	.	.	PUNCT
admet-837	280	1	the	the	DET
admet-837	280	2	results	result	NOUN
admet-837	280	3	are	be	AUX
admet-837	280	4	represented	represent	VERB
admet-837	280	5	by	by	ADP
admet-837	280	6	blue	blue	ADJ
admet-837	280	7	circles	circle	NOUN
admet-837	280	8	for	for	ADP
admet-837	280	9	gaff	gaff	NOUN
admet-837	280	10	/	/	SYM
admet-837	280	11	resp	resp	NOUN
admet-837	280	12	,	,	PUNCT
admet-837	280	13	red	red	ADJ
admet-837	280	14	squares	square	NOUN
admet-837	280	15	for	for	ADP
admet-837	280	16	gaff	gaff	NOUN
admet-837	280	17	/	/	SYM
admet-837	280	18	ipolqmod	ipolqmod	NOUN
admet-837	280	19	and	and	CCONJ
admet-837	280	20	green	green	ADJ
admet-837	280	21	triangles	triangle	NOUN
admet-837	280	22	for	for	ADP
admet-837	280	23	gaff	gaff	NOUN
admet-837	280	24	/	/	SYM
admet-837	280	25	ipolq	ipolq	NOUN
admet-837	280	26	-	-	PUNCT
admet-837	280	27	mod+lj	mod+lj	NOUN
admet-837	280	28	-	-	NOUN
admet-837	280	29	fit	fit	NOUN
admet-837	280	30	.	.	PUNCT
admet-837	281	1	the	the	DET
admet-837	281	2	evaluation	evaluation	NOUN
admet-837	281	3	of	of	ADP
admet-837	281	4	the	the	DET
admet-837	281	5	predictive	predictive	ADJ
admet-837	281	6	performance	performance	NOUN
admet-837	281	7	by	by	ADP
admet-837	281	8	set	set	NOUN
admet-837	281	9	of	of	ADP
admet-837	281	10	model	model	NOUN
admet-837	281	11	parameters	parameter	NOUN
admet-837	281	12	is	be	AUX
admet-837	281	13	summarized	summarize	VERB
admet-837	281	14	in	in	ADP
admet-837	281	15	table	table	NOUN
admet-837	281	16	7	7	NUM
admet-837	281	17	.	.	PUNCT
admet-837	281	18	table	table	NOUN
admet-837	281	19	7	7	NUM
admet-837	281	20	.	.	PUNCT
admet-837	282	1	summary	summary	NOUN
admet-837	282	2	of	of	ADP
admet-837	282	3	the	the	DET
admet-837	282	4	evaluation	evaluation	NOUN
admet-837	282	5	of	of	ADP
admet-837	282	6	density	density	NOUN
admet-837	282	7	results	result	NOUN
admet-837	282	8	for	for	ADP
admet-837	282	9	binary	binary	ADJ
admet-837	282	10	mixtures	mixture	NOUN
admet-837	282	11	from	from	ADP
admet-837	282	12	the	the	DET
admet-837	282	13	validation	validation	NOUN
admet-837	282	14	iii	iii	NUM
admet-837	282	15	data	datum	NOUN
admet-837	282	16	set	set	VERB
admet-837	282	17	.	.	PUNCT
admet-837	283	1	besides	besides	SCONJ
admet-837	283	2	the	the	DET
admet-837	283	3	root	root	NOUN
admet-837	283	4	-	-	PUNCT
admet-837	283	5	mean	mean	ADJ
admet-837	283	6	-	-	PUNCT
admet-837	283	7	square	square	NOUN
admet-837	283	8	deviations	deviation	NOUN
admet-837	283	9	(	(	PUNCT
admet-837	283	10	rmsd	rmsd	NOUN
admet-837	283	11	)	)	PUNCT
admet-837	283	12	and	and	CCONJ
admet-837	283	13	the	the	DET
admet-837	283	14	mean	mean	ADJ
admet-837	283	15	absolute	absolute	ADJ
admet-837	283	16	errors	error	NOUN
admet-837	283	17	(	(	PUNCT
admet-837	283	18	mae	mae	PROPN
admet-837	283	19	)	)	PUNCT
admet-837	283	20	,	,	PUNCT
admet-837	283	21	the	the	DET
admet-837	283	22	slopes	slope	NOUN
admet-837	283	23	m	m	VERB
admet-837	283	24	of	of	ADP
admet-837	283	25	the	the	DET
admet-837	283	26	linear	linear	ADJ
admet-837	283	27	fitting	fitting	ADJ
admet-837	283	28	curves	curve	NOUN
admet-837	283	29	with	with	ADP
admet-837	283	30	corresponding	correspond	VERB
admet-837	283	31	pearson	pearson	NOUN
admet-837	283	32	correlation	correlation	NOUN
admet-837	283	33	coefficients	coefficient	NOUN
admet-837	283	34	r	r	NOUN
admet-837	283	35	are	be	AUX
admet-837	283	36	given	give	VERB
admet-837	283	37	.	.	PUNCT
admet-837	284	1	for	for	ADP
admet-837	284	2	a	a	DET
admet-837	284	3	better	well	ADJ
admet-837	284	4	comparison	comparison	NOUN
admet-837	284	5	with	with	ADP
admet-837	284	6	gaff	gaff	NOUN
admet-837	284	7	/	/	SYM
admet-837	284	8	resp	resp	NOUN
admet-837	284	9	,	,	PUNCT
admet-837	284	10	additional	additional	ADJ
admet-837	284	11	values	value	NOUN
admet-837	284	12	for	for	ADP
admet-837	284	13	gaff	gaff	NOUN
admet-837	284	14	/	/	SYM
admet-837	284	15	ipolq	ipolq	NOUN
admet-837	284	16	-	-	PUNCT
admet-837	284	17	mod	mod	NOUN
admet-837	284	18	and	and	CCONJ
admet-837	284	19	gaff	gaff	NOUN
admet-837	284	20	/	/	SYM
admet-837	284	21	ipolq	ipolq	NOUN
admet-837	284	22	-	-	PUNCT
admet-837	284	23	mod+lj	mod+lj	NOUN
admet-837	284	24	-	-	ADJ
admet-837	284	25	fit	fit	NOUN
admet-837	284	26	are	be	AUX
admet-837	284	27	stated	state	VERB
admet-837	284	28	in	in	ADP
admet-837	284	29	brackets	bracket	NOUN
admet-837	284	30	that	that	PRON
admet-837	284	31	exclude	exclude	VERB
admet-837	284	32	iodine	iodine	NOUN
admet-837	284	33	compounds	compound	NOUN
admet-837	284	34	.	.	PUNCT
admet-837	285	1	gaff	gaff	NOUN
admet-837	285	2	/	/	SYM
admet-837	285	3	resp	resp	NOUN
admet-837	285	4	gaff	gaff	NOUN
admet-837	285	5	/	/	SYM
admet-837	285	6	ipolq	ipolq	NOUN
admet-837	285	7	-	-	PUNCT
admet-837	285	8	mod	mod	NOUN
admet-837	285	9	gaff	gaff	NOUN
admet-837	285	10	/	/	SYM
admet-837	285	11	ipolq	ipolq	NOUN
admet-837	285	12	-	-	PUNCT
admet-837	285	13	mod+lj	mod+lj	NOUN
admet-837	285	14	-	-	ADJ
admet-837	285	15	fit	fit	ADJ
admet-837	285	16	rmsd	rmsd	NOUN
admet-837	285	17	in	in	ADP
admet-837	285	18	kg	kg	PROPN
admet-837	285	19	/	/	SYM
admet-837	285	20	m	m	PROPN
admet-837	285	21	3	3	NUM
admet-837	285	22	39.06	39.06	NUM
admet-837	285	23	47.85	47.85	NUM
admet-837	285	24	(	(	PUNCT
admet-837	285	25	49.08	49.08	NUM
admet-837	285	26	)	)	PUNCT
admet-837	285	27	24.93	24.93	NUM
admet-837	285	28	(	(	PUNCT
admet-837	285	29	22.89	22.89	NUM
admet-837	285	30	)	)	PUNCT
admet-837	285	31	mae	mae	PROPN
admet-837	285	32	in	in	ADP
admet-837	285	33	kg	kg	PROPN
admet-837	285	34	/	/	SYM
admet-837	285	35	m	m	PROPN
admet-837	285	36	3	3	NUM
admet-837	285	37	23.47	23.47	NUM
admet-837	285	38	31.71	31.71	NUM
admet-837	285	39	(	(	PUNCT
admet-837	285	40	32.04	32.04	NUM
admet-837	285	41	)	)	PUNCT
admet-837	285	42	17.84	17.84	NUM
admet-837	285	43	(	(	PUNCT
admet-837	285	44	16.60	16.60	NUM
admet-837	285	45	)	)	PUNCT
admet-837	285	46	slope	slope	NOUN
admet-837	285	47	m	m	NOUN
admet-837	285	48	1.002	1.002	NUM
admet-837	285	49	0.9977	0.9977	NUM
admet-837	285	50	(	(	PUNCT
admet-837	285	51	1.0041	1.0041	NUM
admet-837	285	52	)	)	PUNCT
admet-837	285	53	1.0132	1.0132	NUM
admet-837	285	54	(	(	PUNCT
admet-837	285	55	1.0193	1.0193	NUM
admet-837	285	56	)	)	PUNCT
admet-837	285	57	pearson	pearson	NOUN
admet-837	285	58	r	r	NOUN
admet-837	285	59	0.9816	0.9816	NUM
admet-837	285	60	0.9856	0.9856	NUM
admet-837	285	61	(	(	PUNCT
admet-837	285	62	0.9766	0.9766	NUM
admet-837	285	63	)	)	PUNCT
admet-837	285	64	0.9954	0.9954	NUM
admet-837	285	65	(	(	PUNCT
admet-837	285	66	0.9939	0.9939	NUM
admet-837	285	67	)	)	PUNCT
admet-837	285	68	the	the	DET
admet-837	285	69	comparison	comparison	NOUN
admet-837	285	70	of	of	ADP
admet-837	285	71	results	result	NOUN
admet-837	285	72	in	in	ADP
admet-837	285	73	table	table	NOUN
admet-837	285	74	7	7	NUM
admet-837	285	75	demonstrates	demonstrate	VERB
admet-837	285	76	high	high	ADJ
admet-837	285	77	correlations	correlation	NOUN
admet-837	285	78	r	r	NOUN
admet-837	285	79	and	and	CCONJ
admet-837	285	80	regression	regression	NOUN
admet-837	285	81	slopes	slope	NOUN
admet-837	285	82	m	m	VERB
admet-837	285	83	close	close	ADJ
admet-837	285	84	to	to	ADP
admet-837	285	85	1	1	NUM
admet-837	285	86	for	for	ADP
admet-837	285	87	all	all	DET
admet-837	285	88	parameter	parameter	NOUN
admet-837	285	89	sets	set	NOUN
admet-837	285	90	.	.	PUNCT
admet-837	286	1	however	however	ADV
admet-837	286	2	,	,	PUNCT
admet-837	286	3	the	the	DET
admet-837	286	4	rmsd	rmsd	ADJ
admet-837	286	5	value	value	NOUN
admet-837	286	6	for	for	ADP
admet-837	286	7	gaff	gaff	NOUN
admet-837	286	8	/	/	SYM
admet-837	286	9	ipolq	ipolq	NOUN
admet-837	286	10	-	-	PUNCT
admet-837	286	11	mod+lj	mod+lj	NOUN
admet-837	286	12	-	-	ADJ
admet-837	286	13	fit	fit	NOUN
admet-837	286	14	decreased	decrease	VERB
admet-837	286	15	by	by	ADP
admet-837	286	16	approximately	approximately	ADV
admet-837	286	17	41	41	NUM
admet-837	286	18	%	%	NOUN
admet-837	286	19	and	and	CCONJ
admet-837	286	20	48	48	NUM
admet-837	286	21	%	%	NOUN
admet-837	286	22	compared	compare	VERB
admet-837	286	23	to	to	PART
admet-837	286	24	gaff	gaff	VERB
admet-837	286	25	/	/	SYM
admet-837	286	26	resp	resp	NOUN
admet-837	286	27	and	and	CCONJ
admet-837	286	28	gaff	gaff	NOUN
admet-837	286	29	/	/	SYM
admet-837	286	30	ipolq	ipolq	NOUN
admet-837	286	31	-	-	PUNCT
admet-837	286	32	mod	mod	NOUN
admet-837	286	33	,	,	PUNCT
admet-837	286	34	respectively	respectively	ADV
admet-837	286	35	,	,	PUNCT
admet-837	286	36	and	and	CCONJ
admet-837	286	37	is	be	AUX
admet-837	286	38	in	in	ADP
admet-837	286	39	close	close	ADJ
admet-837	286	40	agreement	agreement	NOUN
admet-837	286	41	to	to	ADP
admet-837	286	42	the	the	DET
admet-837	286	43	accuracies	accuracy	NOUN
admet-837	286	44	presented	present	VERB
admet-837	286	45	in	in	ADP
admet-837	286	46	table	table	NOUN
admet-837	286	47	4	4	NUM
admet-837	286	48	.	.	PUNCT
admet-837	287	1	rmsd	rmsd	NOUN
admet-837	287	2	values	value	NOUN
admet-837	287	3	aggregated	aggregate	VERB
admet-837	287	4	by	by	ADP
admet-837	287	5	substance	substance	NOUN
admet-837	287	6	groups	group	NOUN
admet-837	287	7	respectively	respectively	ADV
admet-837	287	8	temperature	temperature	NOUN
admet-837	287	9	intervals	interval	NOUN
admet-837	287	10	are	be	AUX
admet-837	287	11	displayed	display	VERB
admet-837	287	12	in	in	ADP
admet-837	287	13	figure	figure	NOUN
admet-837	287	14	10	10	NUM
admet-837	287	15	.	.	PUNCT
admet-837	288	1	for	for	ADP
admet-837	288	2	gaff	gaff	NOUN
admet-837	288	3	/	/	SYM
admet-837	288	4	resp	resp	NOUN
admet-837	288	5	and	and	CCONJ
admet-837	288	6	gaff	gaff	NOUN
admet-837	288	7	/	/	SYM
admet-837	288	8	ipolq	ipolq	NOUN
admet-837	288	9	-	-	PUNCT
admet-837	288	10	mod	mod	NOUN
admet-837	288	11	,	,	PUNCT
admet-837	288	12	the	the	DET
admet-837	288	13	left	left	ADJ
admet-837	288	14	figure	figure	NOUN
admet-837	288	15	demonstrates	demonstrate	VERB
admet-837	288	16	shortcomings	shortcoming	NOUN
admet-837	288	17	for	for	ADP
admet-837	288	18	amines	amine	NOUN
admet-837	288	19	as	as	ADV
admet-837	288	20	well	well	ADV
admet-837	288	21	as	as	ADP
admet-837	288	22	for	for	ADP
admet-837	288	23	both	both	CCONJ
admet-837	288	24	the	the	DET
admet-837	288	25	tip3p	tip3p	PROPN
admet-837	288	26	and	and	CCONJ
admet-837	288	27	tip4p/2005	tip4p/2005	PROPN
admet-837	288	28	water	water	NOUN
admet-837	288	29	models	model	NOUN
admet-837	288	30	.	.	PUNCT
admet-837	289	1	although	although	SCONJ
admet-837	289	2	gaff	gaff	NOUN
admet-837	289	3	/	/	SYM
admet-837	289	4	ipolq	ipolq	NOUN
admet-837	289	5	-	-	PUNCT
admet-837	289	6	mod+lj	mod+lj	NOUN
admet-837	289	7	-	-	ADJ
admet-837	289	8	fit	fit	ADJ
admet-837	289	9	indicates	indicate	VERB
admet-837	289	10	deviations	deviation	NOUN
admet-837	289	11	for	for	ADP
admet-837	289	12	fluorine	fluorine	NOUN
admet-837	289	13	and	and	CCONJ
admet-837	289	14	iodine	iodine	NOUN
admet-837	289	15	compounds	compound	NOUN
admet-837	289	16	,	,	PUNCT
admet-837	289	17	these	these	DET
admet-837	289	18	outliers	outlier	NOUN
admet-837	289	19	are	be	AUX
admet-837	289	20	still	still	ADV
admet-837	289	21	significantly	significantly	ADV
admet-837	289	22	smaller	small	ADJ
admet-837	289	23	than	than	ADP
admet-837	289	24	those	those	PRON
admet-837	289	25	of	of	ADP
admet-837	289	26	the	the	DET
admet-837	289	27	other	other	ADJ
admet-837	289	28	parameter	parameter	NOUN
admet-837	289	29	sets	set	NOUN
admet-837	289	30	.	.	PUNCT
admet-837	290	1	regarding	regard	VERB
admet-837	290	2	the	the	DET
admet-837	290	3	reproduction	reproduction	NOUN
admet-837	290	4	of	of	ADP
admet-837	290	5	experimental	experimental	ADJ
admet-837	290	6	data	datum	NOUN
admet-837	290	7	over	over	ADP
admet-837	290	8	a	a	DET
admet-837	290	9	broad	broad	ADJ
admet-837	290	10	temperature	temperature	NOUN
admet-837	290	11	range	range	NOUN
admet-837	290	12	,	,	PUNCT
admet-837	290	13	gaff	gaff	NOUN
admet-837	290	14	/	/	SYM
admet-837	290	15	resp	resp	NOUN
admet-837	290	16	and	and	CCONJ
admet-837	290	17	gaff	gaff	NOUN
admet-837	290	18	/	/	SYM
admet-837	290	19	ipolq	ipolq	NOUN
admet-837	290	20	-	-	PUNCT
admet-837	290	21	mod	mod	NOUN
admet-837	290	22	show	show	NOUN
admet-837	290	23	extreme	extreme	ADJ
admet-837	290	24	faults	fault	NOUN
admet-837	290	25	for	for	ADP
admet-837	290	26	systems	system	NOUN
admet-837	290	27	within	within	ADP
admet-837	290	28	the	the	DET
admet-837	290	29	temperature	temperature	NOUN
admet-837	290	30	range	range	NOUN
admet-837	290	31	of	of	ADP
admet-837	290	32	70	70	NUM
admet-837	290	33	°	°	NOUN
admet-837	290	34	c	c	NOUN
admet-837	290	35	<	<	X
admet-837	290	36	ϑ	ϑ	X
admet-837	290	37	≤	≤	NUM
admet-837	290	38	80	80	NUM
admet-837	290	39	°	°	NOUN
admet-837	290	40	c	c	NOUN
admet-837	290	41	,	,	PUNCT
admet-837	290	42	while	while	SCONJ
admet-837	290	43	the	the	DET
admet-837	290	44	temperature	temperature	NOUN
admet-837	290	45	impact	impact	NOUN
admet-837	290	46	on	on	ADP
admet-837	290	47	gaff	gaff	NOUN
admet-837	290	48	/	/	SYM
admet-837	290	49	ipolq	ipolq	NOUN
admet-837	290	50	-	-	PUNCT
admet-837	290	51	mod+lj	mod+lj	NOUN
admet-837	290	52	-	-	PUNCT
admet-837	290	53	fit	fit	ADJ
admet-837	290	54	results	result	NOUN
admet-837	290	55	is	be	AUX
admet-837	290	56	comparably	comparably	ADV
admet-837	290	57	small	small	ADJ
admet-837	290	58	.	.	PUNCT
admet-837	291	1	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	291	2	mecklenfeld	mecklenfeld	PROPN
admet-837	291	3	and	and	CCONJ
admet-837	291	4	raabe	raabe	PROPN
admet-837	291	5	admet	admet	PROPN
admet-837	291	6	&	&	CCONJ
admet-837	291	7	dmpk	dmpk	PROPN
admet-837	291	8	8(3	8(3	NUM
admet-837	291	9	)	)	PUNCT
admet-837	291	10	(	(	PUNCT
admet-837	291	11	2020	2020	NUM
admet-837	291	12	)	)	PUNCT
admet-837	291	13	274	274	NUM
admet-837	291	14	-	-	SYM
admet-837	291	15	296	296	NUM
admet-837	291	16	288	288	NUM
admet-837	291	17	figure	figure	NOUN
admet-837	291	18	10	10	NUM
admet-837	291	19	.	.	PUNCT
admet-837	292	1	comparison	comparison	NOUN
admet-837	292	2	of	of	ADP
admet-837	292	3	rmsd	rmsd	NOUN
admet-837	292	4	-	-	PUNCT
admet-837	292	5	values	value	NOUN
admet-837	292	6	for	for	ADP
admet-837	292	7	the	the	DET
admet-837	292	8	density	density	NOUN
admet-837	292	9	results	result	NOUN
admet-837	292	10	from	from	ADP
admet-837	292	11	the	the	DET
admet-837	292	12	validation	validation	NOUN
admet-837	292	13	iii	iii	NUM
admet-837	292	14	data	datum	NOUN
admet-837	292	15	set	set	VERB
admet-837	292	16	obtained	obtain	VERB
admet-837	292	17	with	with	ADP
admet-837	292	18	the	the	DET
admet-837	292	19	various	various	ADJ
admet-837	292	20	model	model	NOUN
admet-837	292	21	parameters	parameter	NOUN
admet-837	292	22	.	.	PUNCT
admet-837	293	1	in	in	ADP
admet-837	293	2	diagram	diagram	NOUN
admet-837	293	3	a	a	PRON
admet-837	293	4	)	)	PUNCT
admet-837	293	5	,	,	PUNCT
admet-837	293	6	rmsd	rmsd	NOUN
admet-837	293	7	values	value	NOUN
admet-837	293	8	are	be	AUX
admet-837	293	9	given	give	VERB
admet-837	293	10	aggregated	aggregate	VERB
admet-837	293	11	by	by	ADP
admet-837	293	12	substance	substance	NOUN
admet-837	293	13	groups	group	NOUN
admet-837	293	14	,	,	PUNCT
admet-837	293	15	while	while	SCONJ
admet-837	293	16	in	in	ADP
admet-837	293	17	diagram	diagram	NOUN
admet-837	293	18	b	b	PROPN
admet-837	293	19	)	)	PUNCT
admet-837	293	20	,	,	PUNCT
admet-837	293	21	rmsd	rmsd	ADJ
admet-837	293	22	values	value	NOUN
admet-837	293	23	are	be	AUX
admet-837	293	24	clustered	cluster	VERB
admet-837	293	25	by	by	ADP
admet-837	293	26	temperature	temperature	NOUN
admet-837	293	27	intervals	interval	NOUN
admet-837	293	28	.	.	PUNCT
admet-837	294	1	blue	blue	ADJ
admet-837	294	2	full	full	ADJ
admet-837	294	3	bars	bar	NOUN
admet-837	294	4	refer	refer	VERB
admet-837	294	5	to	to	ADP
admet-837	294	6	gaff	gaff	NOUN
admet-837	294	7	/	/	SYM
admet-837	294	8	resp	resp	NOUN
admet-837	294	9	,	,	PUNCT
admet-837	294	10	red	red	ADJ
admet-837	294	11	bars	bar	NOUN
admet-837	294	12	with	with	ADP
admet-837	294	13	rising	rise	VERB
admet-837	294	14	pattern	pattern	NOUN
admet-837	294	15	to	to	PART
admet-837	294	16	gaff	gaff	VERB
admet-837	294	17	/	/	SYM
admet-837	294	18	ipolq	ipolq	NOUN
admet-837	294	19	-	-	PUNCT
admet-837	294	20	mod	mod	NOUN
admet-837	294	21	and	and	CCONJ
admet-837	294	22	green	green	ADJ
admet-837	294	23	bars	bar	NOUN
admet-837	294	24	with	with	ADP
admet-837	294	25	sloping	slope	VERB
admet-837	294	26	pattern	pattern	NOUN
admet-837	294	27	to	to	PART
admet-837	294	28	gaff	gaff	VERB
admet-837	294	29	/	/	SYM
admet-837	294	30	ipolq	ipolq	NOUN
admet-837	294	31	-	-	PUNCT
admet-837	294	32	mod+lj	mod+lj	NOUN
admet-837	294	33	-	-	NOUN
admet-837	294	34	fit	fit	NOUN
admet-837	294	35	.	.	PUNCT
admet-837	295	1	the	the	DET
admet-837	295	2	bold	bold	ADJ
admet-837	295	3	horizontal	horizontal	ADJ
admet-837	295	4	lines	line	NOUN
admet-837	295	5	indicate	indicate	VERB
admet-837	295	6	the	the	DET
admet-837	295	7	overall	overall	ADJ
admet-837	295	8	rmsd	rmsd	NOUN
admet-837	295	9	values	value	NOUN
admet-837	295	10	for	for	ADP
admet-837	295	11	the	the	DET
admet-837	295	12	data	datum	NOUN
admet-837	295	13	set	set	VERB
admet-837	295	14	,	,	PUNCT
admet-837	295	15	whereas	whereas	SCONJ
admet-837	295	16	the	the	DET
admet-837	295	17	continuous	continuous	ADJ
admet-837	295	18	lines	line	NOUN
admet-837	295	19	represent	represent	VERB
admet-837	295	20	gaff	gaff	NOUN
admet-837	295	21	/	/	SYM
admet-837	295	22	resp	resp	NOUN
admet-837	295	23	,	,	PUNCT
admet-837	295	24	the	the	DET
admet-837	295	25	dashed	dash	VERB
admet-837	295	26	lines	line	NOUN
admet-837	295	27	gaff	gaff	NOUN
admet-837	295	28	/	/	SYM
admet-837	295	29	ipolq	ipolq	NOUN
admet-837	295	30	-	-	PUNCT
admet-837	295	31	mod	mod	NOUN
admet-837	295	32	and	and	CCONJ
admet-837	295	33	the	the	DET
admet-837	295	34	dash	dash	NOUN
admet-837	295	35	-	-	PUNCT
admet-837	295	36	dotted	dot	VERB
admet-837	295	37	lines	line	NOUN
admet-837	295	38	gaff	gaff	NOUN
admet-837	295	39	/	/	SYM
admet-837	295	40	ipolq	ipolq	NOUN
admet-837	295	41	-	-	PUNCT
admet-837	295	42	mod+lj	mod+lj	NOUN
admet-837	295	43	-	-	NOUN
admet-837	295	44	fit	fit	ADJ
admet-837	295	45	.	.	PUNCT
admet-837	296	1	conclusions	conclusion	NOUN
admet-837	296	2	molecular	molecular	ADJ
admet-837	296	3	simulations	simulation	NOUN
admet-837	296	4	offer	offer	VERB
admet-837	296	5	great	great	ADJ
admet-837	296	6	potential	potential	NOUN
admet-837	296	7	for	for	ADP
admet-837	296	8	a	a	DET
admet-837	296	9	better	well	ADJ
admet-837	296	10	understanding	understanding	NOUN
admet-837	296	11	of	of	ADP
admet-837	296	12	complex	complex	ADJ
admet-837	296	13	processes	process	NOUN
admet-837	296	14	such	such	ADJ
admet-837	296	15	as	as	ADP
admet-837	296	16	solubility	solubility	NOUN
admet-837	296	17	as	as	SCONJ
admet-837	296	18	they	they	PRON
admet-837	296	19	sample	sample	VERB
admet-837	296	20	systems	system	NOUN
admet-837	296	21	on	on	ADP
admet-837	296	22	the	the	DET
admet-837	296	23	molecular	molecular	ADJ
admet-837	296	24	level	level	NOUN
admet-837	296	25	.	.	PUNCT
admet-837	297	1	however	however	ADV
admet-837	297	2	,	,	PUNCT
admet-837	297	3	accurate	accurate	ADJ
admet-837	297	4	simulations	simulation	NOUN
admet-837	297	5	require	require	VERB
admet-837	297	6	accurate	accurate	ADJ
admet-837	297	7	molecular	molecular	ADJ
admet-837	297	8	models	model	NOUN
admet-837	297	9	.	.	PUNCT
admet-837	298	1	as	as	SCONJ
admet-837	298	2	polarization	polarization	NOUN
admet-837	298	3	is	be	AUX
admet-837	298	4	considered	consider	VERB
admet-837	298	5	to	to	PART
admet-837	298	6	be	be	AUX
admet-837	298	7	an	an	DET
admet-837	298	8	impacting	impact	VERB
admet-837	298	9	factor	factor	NOUN
admet-837	298	10	,	,	PUNCT
admet-837	298	11	though	though	SCONJ
admet-837	298	12	linked	link	VERB
admet-837	298	13	to	to	ADP
admet-837	298	14	high	high	ADJ
admet-837	298	15	computational	computational	ADJ
admet-837	298	16	effort	effort	NOUN
admet-837	298	17	,	,	PUNCT
admet-837	298	18	there	there	PRON
admet-837	298	19	is	be	VERB
admet-837	298	20	need	need	NOUN
admet-837	298	21	for	for	ADP
admet-837	298	22	an	an	DET
admet-837	298	23	implicit	implicit	ADJ
admet-837	298	24	representation	representation	NOUN
admet-837	298	25	of	of	ADP
admet-837	298	26	polarization	polarization	NOUN
admet-837	298	27	effects	effect	NOUN
admet-837	298	28	,	,	PUNCT
admet-837	298	29	for	for	ADP
admet-837	298	30	example	example	NOUN
admet-837	298	31	using	use	VERB
admet-837	298	32	the	the	DET
admet-837	298	33	ipolq	ipolq	ADJ
admet-837	298	34	-	-	PUNCT
admet-837	298	35	mod	mod	NOUN
admet-837	298	36	method	method	NOUN
admet-837	298	37	.	.	PUNCT
admet-837	299	1	in	in	ADP
admet-837	299	2	this	this	DET
admet-837	299	3	work	work	NOUN
admet-837	299	4	,	,	PUNCT
admet-837	299	5	we	we	PRON
admet-837	299	6	have	have	AUX
admet-837	299	7	optimized	optimize	VERB
admet-837	299	8	gaff	gaff	NOUN
admet-837	299	9	atom	atom	NOUN
admet-837	299	10	types	type	NOUN
admet-837	299	11	(	(	PUNCT
admet-837	299	12	gaff	gaff	NOUN
admet-837	299	13	/	/	SYM
admet-837	299	14	ipolq	ipolq	NOUN
admet-837	299	15	-	-	PUNCT
admet-837	299	16	mod+lj	mod+lj	NOUN
admet-837	299	17	-	-	NOUN
admet-837	299	18	fit	fit	NOUN
admet-837	299	19	)	)	PUNCT
admet-837	299	20	for	for	ADP
admet-837	299	21	a	a	DET
admet-837	299	22	variety	variety	NOUN
admet-837	299	23	of	of	ADP
admet-837	299	24	substance	substance	NOUN
admet-837	299	25	groups	group	NOUN
admet-837	299	26	considering	consider	VERB
admet-837	299	27	ipolq	ipolq	ADJ
admet-837	299	28	-	-	PUNCT
admet-837	299	29	mod	mod	NOUN
admet-837	299	30	partial	partial	ADJ
admet-837	299	31	charges	charge	NOUN
admet-837	299	32	to	to	PART
admet-837	299	33	improve	improve	VERB
admet-837	299	34	the	the	DET
admet-837	299	35	description	description	NOUN
admet-837	299	36	of	of	ADP
admet-837	299	37	solvation	solvation	NOUN
admet-837	299	38	free	free	ADJ
admet-837	299	39	energies	energy	NOUN
admet-837	299	40	,	,	PUNCT
admet-837	299	41	respectively	respectively	ADV
admet-837	299	42	relative	relative	ADJ
admet-837	299	43	solubilities	solubility	NOUN
admet-837	299	44	,	,	PUNCT
admet-837	299	45	as	as	ADV
admet-837	299	46	well	well	ADV
admet-837	299	47	as	as	ADP
admet-837	299	48	liquid	liquid	ADJ
admet-837	299	49	densities	density	NOUN
admet-837	299	50	.	.	PUNCT
admet-837	300	1	the	the	DET
admet-837	300	2	evaluation	evaluation	NOUN
admet-837	300	3	of	of	ADP
admet-837	300	4	our	our	PRON
admet-837	300	5	refitting	refit	VERB
admet-837	300	6	data	datum	NOUN
admet-837	300	7	set	set	VERB
admet-837	300	8	highlights	highlight	NOUN
admet-837	300	9	significant	significant	ADJ
admet-837	300	10	improvements	improvement	NOUN
admet-837	300	11	in	in	ADP
admet-837	300	12	the	the	DET
admet-837	300	13	description	description	NOUN
admet-837	300	14	of	of	ADP
admet-837	300	15	solvation	solvation	NOUN
admet-837	300	16	free	free	ADJ
admet-837	300	17	energies	energy	NOUN
admet-837	300	18	for	for	ADP
admet-837	300	19	our	our	PRON
admet-837	300	20	new	new	ADJ
admet-837	300	21	parameters	parameter	NOUN
admet-837	300	22	compared	compare	VERB
admet-837	300	23	to	to	ADP
admet-837	300	24	default	default	NOUN
admet-837	300	25	gaff	gaff	NOUN
admet-837	300	26	(	(	PUNCT
admet-837	300	27	gaff	gaff	NOUN
admet-837	300	28	/	/	SYM
admet-837	300	29	resp	resp	NOUN
admet-837	300	30	)	)	PUNCT
admet-837	300	31	,	,	PUNCT
admet-837	300	32	but	but	CCONJ
admet-837	300	33	especially	especially	ADV
admet-837	300	34	for	for	ADP
admet-837	300	35	gaff	gaff	NOUN
admet-837	300	36	with	with	ADP
admet-837	300	37	ipolq	ipolq	ADJ
admet-837	300	38	-	-	PUNCT
admet-837	300	39	mod	mod	NOUN
admet-837	300	40	charges	charge	NOUN
admet-837	300	41	but	but	CCONJ
admet-837	300	42	not	not	PART
admet-837	300	43	-	-	PUNCT
admet-837	300	44	optimized	optimize	VERB
admet-837	300	45	parameters	parameter	NOUN
admet-837	300	46	(	(	PUNCT
admet-837	300	47	gaff	gaff	NOUN
admet-837	300	48	/	/	SYM
admet-837	300	49	ipolq	ipolq	NOUN
admet-837	300	50	-	-	PUNCT
admet-837	300	51	mod	mod	NOUN
admet-837	300	52	)	)	PUNCT
admet-837	300	53	.	.	PUNCT
admet-837	301	1	the	the	DET
admet-837	301	2	improvement	improvement	NOUN
admet-837	301	3	regarding	regard	VERB
admet-837	301	4	the	the	DET
admet-837	301	5	prediction	prediction	NOUN
admet-837	301	6	of	of	ADP
admet-837	301	7	liquid	liquid	ADJ
admet-837	301	8	densities	density	NOUN
admet-837	301	9	for	for	ADP
admet-837	301	10	pure	pure	ADJ
admet-837	301	11	compounds	compound	NOUN
admet-837	301	12	is	be	AUX
admet-837	301	13	minor	minor	ADJ
admet-837	301	14	compared	compare	VERB
admet-837	301	15	to	to	ADP
admet-837	301	16	default	default	NOUN
admet-837	301	17	gaff	gaff	NOUN
admet-837	301	18	.	.	PUNCT
admet-837	302	1	regarding	regard	VERB
admet-837	302	2	the	the	DET
admet-837	302	3	validation	validation	NOUN
admet-837	302	4	,	,	PUNCT
admet-837	302	5	the	the	DET
admet-837	302	6	description	description	NOUN
admet-837	302	7	of	of	ADP
admet-837	302	8	densities	density	NOUN
admet-837	302	9	for	for	ADP
admet-837	302	10	binary	binary	ADJ
admet-837	302	11	mixtures	mixture	NOUN
admet-837	302	12	is	be	AUX
admet-837	302	13	significantly	significantly	ADV
admet-837	302	14	better	well	ADJ
admet-837	302	15	with	with	ADP
admet-837	302	16	our	our	PRON
admet-837	302	17	new	new	ADJ
admet-837	302	18	parameters	parameter	NOUN
admet-837	302	19	.	.	PUNCT
admet-837	303	1	however	however	ADV
admet-837	303	2	,	,	PUNCT
admet-837	303	3	the	the	DET
admet-837	303	4	accuracies	accuracy	NOUN
admet-837	303	5	of	of	ADP
admet-837	303	6	the	the	DET
admet-837	303	7	free	free	ADJ
admet-837	303	8	energy	energy	NOUN
admet-837	303	9	predictions	prediction	NOUN
admet-837	303	10	for	for	ADP
admet-837	303	11	default	default	NOUN
admet-837	303	12	resp	resp	NOUN
admet-837	303	13	and	and	CCONJ
admet-837	303	14	our	our	PRON
admet-837	303	15	optimized	optimize	VERB
admet-837	303	16	parameters	parameter	NOUN
admet-837	303	17	are	be	AUX
admet-837	303	18	almost	almost	ADV
admet-837	303	19	identical	identical	ADJ
admet-837	303	20	.	.	PUNCT
admet-837	304	1	by	by	ADP
admet-837	304	2	in	in	ADP
admet-837	304	3	-	-	PUNCT
admet-837	304	4	depth	depth	NOUN
admet-837	304	5	analyses	analysis	NOUN
admet-837	304	6	,	,	PUNCT
admet-837	304	7	partly	partly	ADV
admet-837	304	8	given	give	VERB
admet-837	304	9	in	in	ADP
admet-837	304	10	the	the	DET
admet-837	304	11	si	si	NOUN
admet-837	304	12	,	,	PUNCT
admet-837	304	13	we	we	PRON
admet-837	304	14	conclude	conclude	VERB
admet-837	304	15	that	that	SCONJ
admet-837	304	16	the	the	DET
admet-837	304	17	free	free	ADJ
admet-837	304	18	energy	energy	NOUN
admet-837	304	19	validation	validation	NOUN
admet-837	304	20	data	datum	NOUN
admet-837	304	21	does	do	AUX
admet-837	304	22	not	not	PART
admet-837	304	23	represent	represent	VERB
admet-837	304	24	the	the	DET
admet-837	304	25	overall	overall	ADJ
admet-837	304	26	performance	performance	NOUN
admet-837	304	27	for	for	ADP
admet-837	304	28	neither	neither	CCONJ
admet-837	304	29	gaff	gaff	NOUN
admet-837	304	30	/	/	SYM
admet-837	304	31	resp	resp	NOUN
admet-837	304	32	nor	nor	CCONJ
admet-837	304	33	gaff	gaff	NOUN
admet-837	304	34	/	/	SYM
admet-837	304	35	ipolqmod	ipolqmod	NOUN
admet-837	304	36	.	.	PUNCT
admet-837	305	1	we	we	PRON
admet-837	305	2	therefore	therefore	ADV
admet-837	305	3	deduce	deduce	VERB
admet-837	305	4	that	that	SCONJ
admet-837	305	5	the	the	DET
admet-837	305	6	quality	quality	NOUN
admet-837	305	7	of	of	ADP
admet-837	305	8	our	our	PRON
admet-837	305	9	new	new	ADJ
admet-837	305	10	model	model	NOUN
admet-837	305	11	parameters	parameter	NOUN
admet-837	305	12	is	be	AUX
admet-837	305	13	misrepresented	misrepresent	VERB
admet-837	305	14	as	as	ADV
admet-837	305	15	well	well	ADV
admet-837	305	16	.	.	PUNCT
admet-837	306	1	as	as	ADP
admet-837	306	2	a	a	DET
admet-837	306	3	consequence	consequence	NOUN
admet-837	306	4	,	,	PUNCT
admet-837	306	5	we	we	PRON
admet-837	306	6	further	far	ADV
admet-837	306	7	compared	compare	VERB
admet-837	306	8	gaff	gaff	NOUN
admet-837	306	9	/	/	SYM
admet-837	306	10	resp	resp	NOUN
admet-837	306	11	and	and	CCONJ
admet-837	306	12	gaff	gaff	NOUN
admet-837	306	13	/	/	SYM
admet-837	306	14	ipolq	ipolq	NOUN
admet-837	306	15	-	-	PUNCT
admet-837	306	16	mod+lj	mod+lj	NOUN
admet-837	306	17	-	-	NOUN
admet-837	306	18	fit	fit	NOUN
admet-837	306	19	for	for	ADP
admet-837	306	20	the	the	DET
admet-837	306	21	description	description	NOUN
admet-837	306	22	of	of	ADP
admet-837	306	23	relative	relative	ADJ
admet-837	306	24	solubilities	solubility	NOUN
admet-837	306	25	of	of	ADP
admet-837	306	26	four	four	NUM
admet-837	306	27	drug	drug	NOUN
admet-837	306	28	-	-	PUNCT
admet-837	306	29	like	like	ADJ
admet-837	306	30	structures	structure	NOUN
admet-837	306	31	in	in	ADP
admet-837	306	32	a	a	DET
admet-837	306	33	multitude	multitude	NOUN
admet-837	306	34	of	of	ADP
admet-837	306	35	solvents	solvent	NOUN
admet-837	306	36	,	,	PUNCT
admet-837	306	37	resulting	result	VERB
admet-837	306	38	in	in	ADP
admet-837	306	39	a	a	DET
admet-837	306	40	total	total	NOUN
admet-837	306	41	of	of	ADP
admet-837	306	42	237	237	NUM
admet-837	306	43	individual	individual	ADJ
admet-837	306	44	relative	relative	ADJ
admet-837	306	45	solubilities	solubility	NOUN
admet-837	306	46	.	.	PUNCT
admet-837	307	1	the	the	DET
admet-837	307	2	improvement	improvement	NOUN
admet-837	307	3	in	in	ADP
admet-837	307	4	root	root	NOUN
admet-837	307	5	-	-	PUNCT
admet-837	307	6	mean	mean	NOUN
admet-837	307	7	square	square	ADJ
admet-837	307	8	deviations	deviation	NOUN
admet-837	307	9	between	between	ADP
admet-837	307	10	gaff	gaff	NOUN
admet-837	307	11	/	/	SYM
admet-837	307	12	ipolq	ipolq	NOUN
admet-837	307	13	-	-	PUNCT
admet-837	307	14	mod+lj	mod+lj	NOUN
admet-837	307	15	and	and	CCONJ
admet-837	307	16	gaff	gaff	NOUN
admet-837	307	17	/	/	SYM
admet-837	307	18	resp	resp	NOUN
admet-837	307	19	of	of	ADP
admet-837	307	20	around	around	ADV
admet-837	307	21	44	44	NUM
admet-837	307	22	%	%	NOUN
admet-837	307	23	is	be	AUX
admet-837	307	24	in	in	ADP
admet-837	307	25	much	much	ADV
admet-837	307	26	better	well	ADJ
admet-837	307	27	agreement	agreement	NOUN
admet-837	307	28	with	with	ADP
admet-837	307	29	the	the	DET
admet-837	307	30	reduction	reduction	NOUN
admet-837	307	31	of	of	ADP
admet-837	307	32	rmsd	rmsd	NOUN
admet-837	307	33	for	for	ADP
admet-837	307	34	the	the	DET
admet-837	307	35	total	total	NOUN
admet-837	307	36	of	of	ADP
admet-837	307	37	both	both	CCONJ
admet-837	307	38	previous	previous	ADJ
admet-837	307	39	free	free	ADJ
admet-837	307	40	energy	energy	NOUN
admet-837	307	41	data	data	NOUN
admet-837	307	42	sets	set	NOUN
admet-837	307	43	.	.	PUNCT
admet-837	308	1	by	by	ADP
admet-837	308	2	this	this	PRON
admet-837	308	3	,	,	PUNCT
admet-837	308	4	our	our	PRON
admet-837	308	5	newly	newly	ADV
admet-837	308	6	derived	derive	VERB
admet-837	308	7	parameters	parameter	NOUN
admet-837	308	8	for	for	ADP
admet-837	308	9	gaff	gaff	NOUN
admet-837	308	10	in	in	ADP
admet-837	308	11	combination	combination	NOUN
admet-837	308	12	with	with	ADP
admet-837	308	13	ipolqmod	ipolqmod	NOUN
admet-837	308	14	apparently	apparently	ADV
admet-837	308	15	allow	allow	VERB
admet-837	308	16	for	for	ADP
admet-837	308	17	a	a	DET
admet-837	308	18	significant	significant	ADJ
admet-837	308	19	improvement	improvement	NOUN
admet-837	308	20	in	in	ADP
admet-837	308	21	the	the	DET
admet-837	308	22	prediction	prediction	NOUN
admet-837	308	23	of	of	ADP
admet-837	308	24	relative	relative	ADJ
admet-837	308	25	solubilities	solubility	NOUN
admet-837	308	26	.	.	PUNCT
admet-837	309	1	admet	admet	PROPN
admet-837	309	2	&	&	CCONJ
admet-837	309	3	dmpk	dmpk	PROPN
admet-837	309	4	8(3	8(3	NUM
admet-837	309	5	)	)	PUNCT
admet-837	309	6	(	(	PUNCT
admet-837	309	7	2020	2020	NUM
admet-837	309	8	)	)	PUNCT
admet-837	309	9	274	274	NUM
admet-837	309	10	-	-	SYM
admet-837	309	11	296	296	NUM
admet-837	309	12	gaff	gaff	NOUN
admet-837	309	13	/	/	SYM
admet-837	309	14	ipolq	ipolq	NOUN
admet-837	309	15	-	-	PUNCT
admet-837	309	16	mod+lj	mod+lj	NOUN
admet-837	309	17	-	-	NOUN
admet-837	309	18	fit	fit	ADJ
admet-837	309	19	for	for	ADP
admet-837	309	20	solvation	solvation	NOUN
admet-837	309	21	free	free	ADJ
admet-837	309	22	energy	energy	NOUN
admet-837	309	23	predictions	prediction	NOUN
admet-837	309	24	doi	doi	NOUN
admet-837	309	25	:	:	PUNCT
admet-837	309	26	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	309	27	289	289	NUM
admet-837	309	28	acknowledgements	acknowledgement	NOUN
admet-837	309	29	:	:	PUNCT
admet-837	309	30	andreas	andreas	PROPN
admet-837	309	31	mecklenfeld	mecklenfeld	PROPN
admet-837	309	32	acknowledges	acknowledge	VERB
admet-837	309	33	funding	funding	NOUN
admet-837	309	34	by	by	ADP
admet-837	309	35	a	a	DET
admet-837	309	36	georg	georg	NOUN
admet-837	309	37	-	-	PUNCT
admet-837	309	38	christoph	christoph	PROPN
admet-837	309	39	-	-	PUNCT
admet-837	309	40	lichtenberg	lichtenberg	PROPN
admet-837	309	41	fellowship	fellowship	NOUN
admet-837	309	42	by	by	ADP
admet-837	309	43	the	the	DET
admet-837	309	44	federal	federal	ADJ
admet-837	309	45	state	state	NOUN
admet-837	309	46	of	of	ADP
admet-837	309	47	lower	low	ADJ
admet-837	309	48	saxony	saxony	PROPN
admet-837	309	49	,	,	PUNCT
admet-837	309	50	germany	germany	PROPN
admet-837	309	51	.	.	PUNCT
admet-837	310	1	molecular	molecular	ADJ
admet-837	310	2	dynamics	dynamic	NOUN
admet-837	310	3	simulations	simulation	NOUN
admet-837	310	4	were	be	AUX
admet-837	310	5	performed	perform	VERB
admet-837	310	6	with	with	ADP
admet-837	310	7	resources	resource	NOUN
admet-837	310	8	provided	provide	VERB
admet-837	310	9	by	by	ADP
admet-837	310	10	the	the	DET
admet-837	310	11	north	north	NOUN
admet-837	310	12	-	-	PUNCT
admet-837	310	13	german	german	ADJ
admet-837	310	14	supercomputing	supercomputing	NOUN
admet-837	310	15	alliance	alliance	NOUN
admet-837	310	16	(	(	PUNCT
admet-837	310	17	hlrn	hlrn	PROPN
admet-837	310	18	)	)	PUNCT
admet-837	310	19	.	.	PUNCT
admet-837	311	1	we	we	PRON
admet-837	311	2	greatly	greatly	ADV
admet-837	311	3	appreciate	appreciate	VERB
admet-837	311	4	the	the	DET
admet-837	311	5	support	support	NOUN
admet-837	311	6	.	.	PUNCT
admet-837	312	1	conflict	conflict	NOUN
admet-837	312	2	of	of	ADP
admet-837	312	3	interest	interest	NOUN
admet-837	312	4	:	:	PUNCT
admet-837	312	5	the	the	DET
admet-837	312	6	authors	author	NOUN
admet-837	312	7	declare	declare	VERB
admet-837	312	8	no	no	DET
admet-837	312	9	competing	compete	VERB
admet-837	312	10	financial	financial	ADJ
admet-837	312	11	interest	interest	NOUN
admet-837	312	12	.	.	PUNCT
admet-837	313	1	references	reference	NOUN
admet-837	313	2	[	[	X
admet-837	313	3	1	1	NUM
admet-837	313	4	]	]	X
admet-837	313	5	y.	y.	PROPN
admet-837	313	6	gong	gong	PROPN
admet-837	313	7	,	,	PUNCT
admet-837	313	8	d.	d.	PROPN
admet-837	313	9	j.	j.	PROPN
admet-837	313	10	grant	grant	PROPN
admet-837	313	11	,	,	PUNCT
admet-837	313	12	h.	h.	PROPN
admet-837	313	13	g.	g.	PROPN
admet-837	313	14	brittain	brittain	PROPN
admet-837	313	15	.	.	PUNCT
admet-837	314	1	solvent	solvent	NOUN
admet-837	314	2	systems	system	NOUN
admet-837	314	3	and	and	CCONJ
admet-837	314	4	their	their	PRON
admet-837	314	5	selection	selection	NOUN
admet-837	314	6	in	in	ADP
admet-837	314	7	pharmaceutics	pharmaceutic	NOUN
admet-837	314	8	and	and	CCONJ
admet-837	314	9	biopharmaceutics	biopharmaceutic	NOUN
admet-837	314	10	.	.	PUNCT
admet-837	315	1	p.	p.	NOUN
admet-837	315	2	augustijns	augustijns	NOUN
admet-837	315	3	,	,	PUNCT
admet-837	315	4	and	and	CCONJ
admet-837	315	5	m.	m.	PROPN
admet-837	315	6	e.	e.	PROPN
admet-837	315	7	brewster	brewster	PROPN
admet-837	315	8	,	,	PUNCT
admet-837	315	9	eds	eds	PROPN
admet-837	315	10	.	.	PROPN
admet-837	315	11	,	,	PUNCT
admet-837	315	12	springer	springer	NOUN
admet-837	315	13	,	,	PUNCT
admet-837	315	14	new	new	PROPN
admet-837	315	15	york	york	PROPN
admet-837	315	16	,	,	PUNCT
admet-837	315	17	ny	ny	PROPN
admet-837	315	18	,	,	PUNCT
admet-837	315	19	usa	usa	PROPN
admet-837	315	20	2007	2007	NUM
admet-837	315	21	p.1	p.1	NOUN
admet-837	315	22	.	.	PUNCT
admet-837	316	1	[	[	X
admet-837	316	2	2	2	X
admet-837	316	3	]	]	PUNCT
admet-837	316	4	s.	s.	PROPN
admet-837	316	5	liu	liu	PROPN
admet-837	316	6	,	,	PUNCT
admet-837	316	7	s.	s.	PROPN
admet-837	316	8	cao	cao	PROPN
admet-837	316	9	,	,	PUNCT
admet-837	316	10	k.	k.	PROPN
admet-837	316	11	hoang	hoang	PROPN
admet-837	316	12	,	,	PUNCT
admet-837	316	13	k.	k.	PROPN
admet-837	316	14	l.	l.	PROPN
admet-837	316	15	young	young	PROPN
admet-837	316	16	,	,	PUNCT
admet-837	316	17	a.	a.	PROPN
admet-837	316	18	s.	s.	PROPN
admet-837	316	19	paluch	paluch	PROPN
admet-837	316	20	,	,	PUNCT
admet-837	316	21	d.	d.	PROPN
admet-837	316	22	l.	l.	PROPN
admet-837	316	23	mobley	mobley	PROPN
admet-837	316	24	.	.	PUNCT
admet-837	317	1	using	use	VERB
admet-837	317	2	md	md	PROPN
admet-837	317	3	simulations	simulation	NOUN
admet-837	317	4	to	to	PART
admet-837	317	5	calculate	calculate	VERB
admet-837	317	6	how	how	SCONJ
admet-837	317	7	solvents	solvent	NOUN
admet-837	317	8	modulate	modulate	VERB
admet-837	317	9	solubility	solubility	NOUN
admet-837	317	10	.	.	PUNCT
admet-837	318	1	j	j	PROPN
admet-837	318	2	chem	chem	PROPN
admet-837	318	3	theory	theory	NOUN
admet-837	318	4	comput	comput	NOUN
admet-837	318	5	.	.	PUNCT
admet-837	319	1	12	12	NUM
admet-837	319	2	no	no	NOUN
admet-837	319	3	.	.	NOUN
admet-837	319	4	4	4	NUM
admet-837	319	5	(	(	PUNCT
admet-837	319	6	2016	2016	NUM
admet-837	319	7	)	)	PUNCT
admet-837	319	8	1930–1941	1930–1941	NUM
admet-837	319	9	.	.	PUNCT
admet-837	320	1	[	[	X
admet-837	320	2	3	3	NUM
admet-837	320	3	]	]	X
admet-837	320	4	free	free	ADJ
admet-837	320	5	energy	energy	NOUN
admet-837	320	6	calculations	calculation	NOUN
admet-837	320	7	.	.	PUNCT
admet-837	321	1	c.	c.	PROPN
admet-837	321	2	chipot	chipot	PROPN
admet-837	321	3	,	,	PUNCT
admet-837	321	4	and	and	CCONJ
admet-837	321	5	a.	a.	NOUN
admet-837	321	6	pohorille	pohorille	NOUN
admet-837	321	7	,	,	PUNCT
admet-837	321	8	eds	eds	PROPN
admet-837	321	9	.	.	PROPN
admet-837	321	10	,	,	PUNCT
admet-837	321	11	springer	springer	NOUN
admet-837	321	12	-	-	PUNCT
admet-837	321	13	verlag	verlag	PROPN
admet-837	321	14	berlin	berlin	PROPN
admet-837	321	15	heidelberg	heidelberg	PROPN
admet-837	321	16	,	,	PUNCT
admet-837	321	17	berlin	berlin	PROPN
admet-837	321	18	,	,	PUNCT
admet-837	321	19	heidelberg	heidelberg	PROPN
admet-837	321	20	,	,	PUNCT
admet-837	321	21	germany	germany	PROPN
admet-837	321	22	2007	2007	NUM
admet-837	321	23	.	.	PUNCT
admet-837	322	1	[	[	X
admet-837	322	2	4	4	NUM
admet-837	322	3	]	]	PUNCT
admet-837	322	4	a.	a.	NOUN
admet-837	322	5	mecklenfeld	mecklenfeld	PROPN
admet-837	322	6	,	,	PUNCT
admet-837	322	7	g.	g.	PROPN
admet-837	322	8	raabe	raabe	PROPN
admet-837	322	9	.	.	PUNCT
admet-837	323	1	efficient	efficient	ADJ
admet-837	323	2	solvation	solvation	NOUN
admet-837	323	3	free	free	ADJ
admet-837	323	4	energy	energy	NOUN
admet-837	323	5	simulations	simulation	NOUN
admet-837	323	6	.	.	PUNCT
admet-837	324	1	mol	mol	X
admet-837	324	2	.	.	PUNCT
admet-837	325	1	phys	phy	NOUN
admet-837	325	2	.	.	PUNCT
admet-837	326	1	115	115	NUM
admet-837	326	2	9	9	NUM
admet-837	326	3	-	-	SYM
admet-837	326	4	12	12	NUM
admet-837	326	5	(	(	PUNCT
admet-837	326	6	2017	2017	NUM
admet-837	326	7	)	)	PUNCT
admet-837	326	8	1322–1334	1322–1334	NUM
admet-837	326	9	.	.	PUNCT
admet-837	327	1	[	[	X
admet-837	327	2	5	5	X
admet-837	327	3	]	]	PUNCT
admet-837	327	4	j.	j.	PROPN
admet-837	327	5	p.	p.	PROPN
admet-837	327	6	m.	m.	PROPN
admet-837	327	7	jambeck	jambeck	PROPN
admet-837	327	8	,	,	PUNCT
admet-837	327	9	f.	f.	PROPN
admet-837	327	10	mocci	mocci	PROPN
admet-837	327	11	,	,	PUNCT
admet-837	327	12	a.	a.	NOUN
admet-837	327	13	p.	p.	PROPN
admet-837	327	14	lyubartsev	lyubartsev	PROPN
admet-837	327	15	,	,	PUNCT
admet-837	327	16	a.	a.	PROPN
admet-837	327	17	laaksonen	laaksonen	PROPN
admet-837	327	18	.	.	PUNCT
admet-837	328	1	partial	partial	ADJ
admet-837	328	2	atomic	atomic	ADJ
admet-837	328	3	charges	charge	NOUN
admet-837	328	4	and	and	CCONJ
admet-837	328	5	their	their	PRON
admet-837	328	6	impact	impact	NOUN
admet-837	328	7	on	on	ADP
admet-837	328	8	the	the	DET
admet-837	328	9	free	free	ADJ
admet-837	328	10	energy	energy	NOUN
admet-837	328	11	of	of	ADP
admet-837	328	12	solvation	solvation	NOUN
admet-837	328	13	.	.	PUNCT
admet-837	329	1	j.	j.	PROPN
admet-837	329	2	comput	comput	PROPN
admet-837	329	3	.	.	PUNCT
admet-837	330	1	chem	chem	NOUN
admet-837	330	2	.	.	PUNCT
admet-837	331	1	34	34	NUM
admet-837	331	2	no	no	NOUN
admet-837	331	3	.	.	NOUN
admet-837	331	4	3	3	NUM
admet-837	331	5	(	(	PUNCT
admet-837	331	6	2013	2013	NUM
admet-837	331	7	)	)	PUNCT
admet-837	331	8	187–197	187–197	NUM
admet-837	331	9	.	.	PUNCT
admet-837	332	1	[	[	X
admet-837	332	2	6	6	NUM
admet-837	332	3	]	]	PUNCT
admet-837	332	4	a.	a.	NOUN
admet-837	332	5	mecklenfeld	mecklenfeld	PROPN
admet-837	332	6	,	,	PUNCT
admet-837	332	7	g.	g.	PROPN
admet-837	332	8	raabe	raabe	PROPN
admet-837	332	9	.	.	PROPN
admet-837	332	10	comparison	comparison	NOUN
admet-837	332	11	of	of	ADP
admet-837	332	12	resp	resp	NOUN
admet-837	332	13	and	and	CCONJ
admet-837	332	14	ipolq	ipolq	ADJ
admet-837	332	15	-	-	PUNCT
admet-837	332	16	mod	mod	NOUN
admet-837	332	17	partial	partial	ADJ
admet-837	332	18	charges	charge	NOUN
admet-837	332	19	for	for	ADP
admet-837	332	20	solvation	solvation	NOUN
admet-837	332	21	free	free	ADJ
admet-837	332	22	energy	energy	NOUN
admet-837	332	23	calculations	calculation	NOUN
admet-837	332	24	of	of	ADP
admet-837	332	25	various	various	ADJ
admet-837	332	26	solute	solute	NOUN
admet-837	332	27	/	/	SYM
admet-837	332	28	solvent	solvent	ADJ
admet-837	332	29	pairs	pair	NOUN
admet-837	332	30	.	.	PUNCT
admet-837	333	1	j.	j.	PROPN
admet-837	333	2	chem	chem	PROPN
admet-837	333	3	.	.	PUNCT
admet-837	334	1	theory	theory	NOUN
admet-837	334	2	comput	comput	NOUN
admet-837	334	3	.	.	PUNCT
admet-837	335	1	13	13	NUM
admet-837	335	2	no	no	NOUN
admet-837	335	3	.	.	PROPN
admet-837	335	4	12	12	NUM
admet-837	335	5	(	(	PUNCT
admet-837	335	6	2017	2017	NUM
admet-837	335	7	)	)	PUNCT
admet-837	335	8	6266	6266	NUM
admet-837	335	9	–	–	PUNCT
admet-837	335	10	6274	6274	NUM
admet-837	335	11	.	.	PUNCT
admet-837	336	1	[	[	X
admet-837	336	2	7	7	NUM
admet-837	336	3	]	]	PUNCT
admet-837	336	4	a.	a.	NOUN
admet-837	336	5	nicholls	nicholls	PROPN
admet-837	336	6	,	,	PUNCT
admet-837	336	7	d.	d.	PROPN
admet-837	336	8	l.	l.	PROPN
admet-837	336	9	mobley	mobley	PROPN
admet-837	336	10	,	,	PUNCT
admet-837	336	11	j.	j.	PROPN
admet-837	336	12	p.	p.	PROPN
admet-837	336	13	guthrie	guthrie	PROPN
admet-837	336	14	,	,	PUNCT
admet-837	336	15	j.	j.	PROPN
admet-837	336	16	d.	d.	PROPN
admet-837	336	17	chodera	chodera	PROPN
admet-837	336	18	,	,	PUNCT
admet-837	336	19	c.	c.	PROPN
admet-837	336	20	i.	i.	PROPN
admet-837	336	21	bayly	bayly	PROPN
admet-837	336	22	,	,	PUNCT
admet-837	336	23	m.	m.	PROPN
admet-837	336	24	d.	d.	PROPN
admet-837	336	25	cooper	cooper	PROPN
admet-837	336	26	,	,	PUNCT
admet-837	336	27	v.	v.	PROPN
admet-837	336	28	s.	s.	PROPN
admet-837	336	29	pande	pande	PROPN
admet-837	336	30	.	.	PUNCT
admet-837	337	1	predicting	predict	VERB
admet-837	337	2	small	small	ADJ
admet-837	337	3	-	-	PUNCT
admet-837	337	4	molecule	molecule	NOUN
admet-837	337	5	solvation	solvation	NOUN
admet-837	337	6	free	free	ADJ
admet-837	337	7	energies	energy	NOUN
admet-837	337	8	.	.	PUNCT
admet-837	338	1	j.	j.	PROPN
admet-837	338	2	med.chem	med.chem	PROPN
admet-837	338	3	.	.	PROPN
admet-837	339	1	51	51	NUM
admet-837	340	1	no	no	NOUN
admet-837	340	2	.	.	NOUN
admet-837	340	3	4	4	NUM
admet-837	340	4	(	(	PUNCT
admet-837	340	5	2008	2008	NUM
admet-837	340	6	)	)	PUNCT
admet-837	341	1	769–779	769–779	NUM
admet-837	341	2	.	.	PUNCT
admet-837	342	1	[	[	X
admet-837	342	2	8	8	NUM
admet-837	342	3	]	]	PUNCT
admet-837	342	4	j.	j.	PROPN
admet-837	342	5	p.	p.	PROPN
admet-837	342	6	guthrie	guthrie	PROPN
admet-837	342	7	.	.	PUNCT
admet-837	343	1	a	a	DET
admet-837	343	2	blind	blind	ADJ
admet-837	343	3	challenge	challenge	NOUN
admet-837	343	4	for	for	ADP
admet-837	343	5	computational	computational	ADJ
admet-837	343	6	solvation	solvation	NOUN
admet-837	343	7	free	free	ADJ
admet-837	343	8	energies	energy	NOUN
admet-837	343	9	.	.	PUNCT
admet-837	344	1	j.	j.	PROPN
admet-837	344	2	phys	phys	PROPN
admet-837	344	3	.	.	PUNCT
admet-837	345	1	chem	chem	PROPN
admet-837	345	2	.	.	PUNCT
admet-837	346	1	b	b	X
admet-837	346	2	113	113	NUM
admet-837	346	3	no	no	NOUN
admet-837	346	4	.	.	PROPN
admet-837	346	5	14	14	NUM
admet-837	346	6	(	(	PUNCT
admet-837	346	7	2009	2009	NUM
admet-837	346	8	)	)	PUNCT
admet-837	346	9	4501–4507	4501–4507	NUM
admet-837	346	10	.	.	PUNCT
admet-837	347	1	[	[	X
admet-837	347	2	9	9	NUM
admet-837	347	3	]	]	PUNCT
admet-837	347	4	m.	m.	NOUN
admet-837	347	5	t.	t.	PROPN
admet-837	347	6	geballe	geballe	PROPN
admet-837	347	7	,	,	PUNCT
admet-837	347	8	a.	a.	NOUN
admet-837	347	9	g.	g.	PROPN
admet-837	347	10	skillman	skillman	PROPN
admet-837	347	11	,	,	PUNCT
admet-837	347	12	a.	a.	PROPN
admet-837	347	13	nicholls	nicholls	PROPN
admet-837	347	14	,	,	PUNCT
admet-837	347	15	j.	j.	PROPN
admet-837	347	16	p.	p.	PROPN
admet-837	347	17	guthrie	guthrie	PROPN
admet-837	347	18	,	,	PUNCT
admet-837	347	19	p.	p.	PROPN
admet-837	347	20	j.	j.	PROPN
admet-837	347	21	taylor	taylor	PROPN
admet-837	347	22	.	.	PUNCT
admet-837	348	1	the	the	DET
admet-837	348	2	sampl2	sampl2	PROPN
admet-837	348	3	blind	blind	ADJ
admet-837	348	4	prediction	prediction	NOUN
admet-837	348	5	challenge	challenge	NOUN
admet-837	348	6	:	:	PUNCT
admet-837	348	7	introduction	introduction	NOUN
admet-837	348	8	and	and	CCONJ
admet-837	348	9	overview	overview	NOUN
admet-837	348	10	.	.	PUNCT
admet-837	349	1	j.	j.	PROPN
admet-837	349	2	comput	comput	PROPN
admet-837	349	3	.	.	PUNCT
admet-837	349	4	aided	aid	VERB
admet-837	349	5	mol	mol	PROPN
admet-837	349	6	.	.	PUNCT
admet-837	350	1	des	des	PROPN
admet-837	350	2	.	.	PROPN
admet-837	350	3	24	24	NUM
admet-837	350	4	no	no	NOUN
admet-837	350	5	.	.	NOUN
admet-837	351	1	4	4	NUM
admet-837	351	2	259–279	259–279	NUM
admet-837	351	3	.	.	PUNCT
admet-837	352	1	[	[	X
admet-837	352	2	10	10	NUM
admet-837	352	3	]	]	X
admet-837	352	4	d.	d.	PROPN
admet-837	352	5	l.	l.	PROPN
admet-837	352	6	mobley	mobley	PROPN
admet-837	352	7	,	,	PUNCT
admet-837	352	8	k.	k.	PROPN
admet-837	352	9	l.	l.	PROPN
admet-837	352	10	wymer	wymer	PROPN
admet-837	352	11	,	,	PUNCT
admet-837	352	12	n.	n.	PROPN
admet-837	352	13	m.	m.	PROPN
admet-837	352	14	lim	lim	PROPN
admet-837	352	15	,	,	PUNCT
admet-837	352	16	j.	j.	PROPN
admet-837	352	17	p.	p.	PROPN
admet-837	352	18	guthrie	guthrie	PROPN
admet-837	352	19	.	.	PUNCT
admet-837	353	1	blind	blind	ADJ
admet-837	353	2	prediction	prediction	NOUN
admet-837	353	3	of	of	ADP
admet-837	353	4	solvation	solvation	NOUN
admet-837	353	5	free	free	ADJ
admet-837	353	6	energies	energy	NOUN
admet-837	353	7	from	from	ADP
admet-837	353	8	the	the	DET
admet-837	353	9	sampl4	sampl4	PROPN
admet-837	353	10	challenge	challenge	NOUN
admet-837	353	11	.	.	PUNCT
admet-837	354	1	j	j	PROPN
admet-837	354	2	comput	comput	PROPN
admet-837	354	3	aided	aid	VERB
admet-837	354	4	mol	mol	ADP
admet-837	354	5	des	des	PROPN
admet-837	354	6	28	28	NUM
admet-837	355	1	no	no	NOUN
admet-837	355	2	.	.	NOUN
admet-837	355	3	3	3	NUM
admet-837	355	4	(	(	PUNCT
admet-837	355	5	2014	2014	NUM
admet-837	355	6	)	)	PUNCT
admet-837	356	1	135–150	135–150	NUM
admet-837	356	2	.	.	PUNCT
admet-837	357	1	[	[	X
admet-837	357	2	11	11	NUM
admet-837	357	3	]	]	PUNCT
admet-837	357	4	h.	h.	PROPN
admet-837	357	5	s.	s.	PROPN
admet-837	357	6	muddana	muddana	PROPN
admet-837	357	7	,	,	PUNCT
admet-837	357	8	n.	n.	PROPN
admet-837	357	9	v.	v.	PROPN
admet-837	357	10	sapra	sapra	PROPN
admet-837	357	11	,	,	PUNCT
admet-837	357	12	a.	a.	NOUN
admet-837	357	13	t.	t.	PROPN
admet-837	357	14	fenley	fenley	PROPN
admet-837	357	15	,	,	PUNCT
admet-837	357	16	m.	m.	PROPN
admet-837	357	17	k.	k.	PROPN
admet-837	357	18	gilson	gilson	PROPN
admet-837	357	19	.	.	PUNCT
admet-837	358	1	the	the	DET
admet-837	358	2	sampl4	sampl4	PROPN
admet-837	358	3	hydration	hydration	NOUN
admet-837	358	4	challenge	challenge	NOUN
admet-837	358	5	:	:	PUNCT
admet-837	358	6	evaluation	evaluation	NOUN
admet-837	358	7	of	of	ADP
admet-837	358	8	partial	partial	ADJ
admet-837	358	9	charge	charge	NOUN
admet-837	358	10	sets	set	NOUN
admet-837	358	11	with	with	ADP
admet-837	358	12	explicit	explicit	ADJ
admet-837	358	13	-	-	PUNCT
admet-837	358	14	water	water	NOUN
admet-837	358	15	molecular	molecular	ADJ
admet-837	358	16	dynamics	dynamic	NOUN
admet-837	358	17	simulations	simulation	NOUN
admet-837	358	18	.	.	PUNCT
admet-837	359	1	j.	j.	PROPN
admet-837	359	2	comput	comput	PROPN
admet-837	359	3	.	.	PUNCT
admet-837	359	4	aided	aid	VERB
admet-837	359	5	mol	mol	PROPN
admet-837	359	6	.	.	PUNCT
admet-837	360	1	des	des	PROPN
admet-837	360	2	.	.	PROPN
admet-837	360	3	28	28	NUM
admet-837	361	1	no	no	NOUN
admet-837	361	2	.	.	NOUN
admet-837	361	3	3	3	NUM
admet-837	361	4	(	(	PUNCT
admet-837	361	5	2014	2014	NUM
admet-837	361	6	)	)	PUNCT
admet-837	361	7	277–287	277–287	NUM
admet-837	361	8	.	.	PUNCT
admet-837	362	1	[	[	X
admet-837	362	2	12	12	NUM
admet-837	362	3	]	]	X
admet-837	362	4	r.	r.	PROPN
admet-837	362	5	c.	c.	PROPN
admet-837	362	6	rizzo	rizzo	PROPN
admet-837	362	7	,	,	PUNCT
admet-837	362	8	t.	t.	PROPN
admet-837	362	9	aynechi	aynechi	PROPN
admet-837	362	10	,	,	PUNCT
admet-837	362	11	d.	d.	PROPN
admet-837	362	12	a.	a.	NOUN
admet-837	362	13	case	case	NOUN
admet-837	362	14	,	,	PUNCT
admet-837	362	15	i.	i.	PROPN
admet-837	362	16	d.	d.	PROPN
admet-837	362	17	kuntz	kuntz	PROPN
admet-837	362	18	.	.	PUNCT
admet-837	363	1	estimation	estimation	NOUN
admet-837	363	2	of	of	ADP
admet-837	363	3	absolute	absolute	ADJ
admet-837	363	4	free	free	ADJ
admet-837	363	5	energies	energy	NOUN
admet-837	363	6	of	of	ADP
admet-837	363	7	hydration	hydration	NOUN
admet-837	363	8	using	use	VERB
admet-837	363	9	continuum	continuum	ADJ
admet-837	363	10	methods	method	NOUN
admet-837	363	11	:	:	PUNCT
admet-837	363	12	accuracy	accuracy	NOUN
admet-837	363	13	of	of	ADP
admet-837	363	14	partial	partial	ADJ
admet-837	363	15	charge	charge	NOUN
admet-837	363	16	models	model	NOUN
admet-837	363	17	and	and	CCONJ
admet-837	363	18	optimization	optimization	NOUN
admet-837	363	19	of	of	ADP
admet-837	363	20	nonpolar	nonpolar	ADJ
admet-837	363	21	contributions	contribution	NOUN
admet-837	363	22	.	.	PUNCT
admet-837	364	1	j.	j.	PROPN
admet-837	364	2	chem	chem	PROPN
admet-837	364	3	.	.	PUNCT
admet-837	365	1	theory	theory	NOUN
admet-837	365	2	comput	comput	NOUN
admet-837	365	3	.	.	PUNCT
admet-837	366	1	2	2	NUM
admet-837	366	2	no	no	NOUN
admet-837	366	3	.	.	NOUN
admet-837	366	4	1	1	NUM
admet-837	366	5	(	(	PUNCT
admet-837	366	6	2006	2006	NUM
admet-837	366	7	)	)	PUNCT
admet-837	367	1	128–139	128–139	NUM
admet-837	367	2	.	.	PUNCT
admet-837	368	1	[	[	X
admet-837	368	2	13	13	NUM
admet-837	368	3	]	]	X
admet-837	368	4	c.	c.	PROPN
admet-837	368	5	j.	j.	PROPN
admet-837	368	6	fennell	fennell	PROPN
admet-837	368	7	,	,	PUNCT
admet-837	368	8	k.	k.	PROPN
admet-837	368	9	l.	l.	PROPN
admet-837	368	10	wymer	wymer	PROPN
admet-837	368	11	,	,	PUNCT
admet-837	368	12	d.	d.	PROPN
admet-837	368	13	l.	l.	PROPN
admet-837	368	14	mobley	mobley	PROPN
admet-837	368	15	.	.	PUNCT
admet-837	369	1	a	a	DET
admet-837	369	2	fixed	fix	VERB
admet-837	369	3	-	-	PUNCT
admet-837	369	4	charge	charge	NOUN
admet-837	369	5	model	model	NOUN
admet-837	369	6	for	for	ADP
admet-837	369	7	alcohol	alcohol	NOUN
admet-837	369	8	polarization	polarization	NOUN
admet-837	369	9	in	in	ADP
admet-837	369	10	the	the	DET
admet-837	369	11	condensed	condense	VERB
admet-837	369	12	phase	phase	NOUN
admet-837	369	13	,	,	PUNCT
admet-837	369	14	and	and	CCONJ
admet-837	369	15	its	its	PRON
admet-837	369	16	role	role	NOUN
admet-837	369	17	in	in	ADP
admet-837	369	18	small	small	ADJ
admet-837	369	19	molecule	molecule	NOUN
admet-837	369	20	hydration	hydration	NOUN
admet-837	369	21	.	.	PUNCT
admet-837	370	1	j.	j.	PROPN
admet-837	370	2	phys	phys	PROPN
admet-837	370	3	.	.	PUNCT
admet-837	371	1	chem	chem	PROPN
admet-837	371	2	.	.	PUNCT
admet-837	372	1	b	b	X
admet-837	372	2	118	118	NUM
admet-837	372	3	no	no	NOUN
admet-837	372	4	.	.	PROPN
admet-837	372	5	24	24	NUM
admet-837	372	6	(	(	PUNCT
admet-837	372	7	2014	2014	NUM
admet-837	372	8	)	)	PUNCT
admet-837	372	9	6438	6438	NUM
admet-837	372	10	–	–	PUNCT
admet-837	372	11	6446	6446	NUM
admet-837	372	12	.	.	PUNCT
admet-837	373	1	[	[	X
admet-837	373	2	14	14	NUM
admet-837	373	3	]	]	PUNCT
admet-837	373	4	a.	a.	NOUN
admet-837	373	5	ahmed	ahmed	PROPN
admet-837	373	6	,	,	PUNCT
admet-837	373	7	s.	s.	PROPN
admet-837	373	8	i.	i.	PROPN
admet-837	373	9	sandler	sandler	PROPN
admet-837	373	10	.	.	PUNCT
admet-837	374	1	hydration	hydration	NOUN
admet-837	374	2	free	free	ADJ
admet-837	374	3	energies	energy	NOUN
admet-837	374	4	of	of	ADP
admet-837	374	5	multifunctional	multifunctional	ADJ
admet-837	374	6	nitroaromatic	nitroaromatic	ADJ
admet-837	374	7	compounds	compound	NOUN
admet-837	374	8	.	.	PUNCT
admet-837	375	1	j.	j.	PROPN
admet-837	375	2	chem	chem	PROPN
admet-837	375	3	.	.	PUNCT
admet-837	376	1	theory	theory	NOUN
admet-837	376	2	comput	comput	NOUN
admet-837	376	3	.	.	PUNCT
admet-837	377	1	9	9	NUM
admet-837	377	2	no	no	NOUN
admet-837	377	3	.	.	NOUN
admet-837	377	4	6	6	NUM
admet-837	377	5	(	(	PUNCT
admet-837	377	6	2013	2013	NUM
admet-837	377	7	)	)	PUNCT
admet-837	377	8	2774–2785	2774–2785	NUM
admet-837	377	9	.	.	PUNCT
admet-837	378	1	[	[	X
admet-837	378	2	15	15	NUM
admet-837	378	3	]	]	PUNCT
admet-837	378	4	j.	j.	PROPN
admet-837	378	5	p.	p.	PROPN
admet-837	378	6	m.	m.	PROPN
admet-837	378	7	jämbeck	jämbeck	PROPN
admet-837	378	8	,	,	PUNCT
admet-837	378	9	a.	a.	NOUN
admet-837	378	10	p.	p.	NOUN
admet-837	378	11	lyubartsev	lyubartsev	PROPN
admet-837	378	12	.	.	PUNCT
admet-837	379	1	update	update	NOUN
admet-837	379	2	to	to	ADP
admet-837	379	3	the	the	DET
admet-837	379	4	general	general	ADJ
admet-837	379	5	amber	amber	PROPN
admet-837	379	6	force	force	PROPN
admet-837	379	7	field	field	NOUN
admet-837	379	8	for	for	ADP
admet-837	379	9	small	small	ADJ
admet-837	379	10	solutes	solute	NOUN
admet-837	379	11	with	with	ADP
admet-837	379	12	an	an	DET
admet-837	379	13	emphasis	emphasis	NOUN
admet-837	379	14	on	on	ADP
admet-837	379	15	free	free	ADJ
admet-837	379	16	energies	energy	NOUN
admet-837	379	17	of	of	ADP
admet-837	379	18	hydration	hydration	NOUN
admet-837	379	19	.	.	PUNCT
admet-837	380	1	j.	j.	PROPN
admet-837	380	2	phys	phys	PROPN
admet-837	380	3	.	.	PUNCT
admet-837	381	1	chem	chem	PROPN
admet-837	381	2	.	.	PUNCT
admet-837	382	1	b	b	X
admet-837	382	2	118	118	NUM
admet-837	382	3	no	no	NOUN
admet-837	382	4	.	.	PROPN
admet-837	382	5	14	14	NUM
admet-837	382	6	(	(	PUNCT
admet-837	382	7	2014	2014	NUM
admet-837	382	8	)	)	PUNCT
admet-837	382	9	3793–3804	3793–3804	NUM
admet-837	382	10	.	.	PUNCT
admet-837	383	1	[	[	X
admet-837	383	2	16	16	NUM
admet-837	383	3	]	]	PUNCT
admet-837	383	4	j.	j.	PROPN
admet-837	383	5	wang	wang	PROPN
admet-837	383	6	,	,	PUNCT
admet-837	383	7	r.	r.	PROPN
admet-837	383	8	m.	m.	PROPN
admet-837	383	9	wolf	wolf	PROPN
admet-837	383	10	,	,	PUNCT
admet-837	383	11	j.	j.	PROPN
admet-837	383	12	w.	w.	PROPN
admet-837	383	13	caldwell	caldwell	PROPN
admet-837	383	14	,	,	PUNCT
admet-837	383	15	p.	p.	NOUN
admet-837	383	16	a.	a.	NOUN
admet-837	383	17	kollman	kollman	PROPN
admet-837	383	18	,	,	PUNCT
admet-837	383	19	d.	d.	PROPN
admet-837	383	20	a.	a.	NOUN
admet-837	383	21	case	case	NOUN
admet-837	383	22	.	.	PUNCT
admet-837	384	1	development	development	NOUN
admet-837	384	2	and	and	CCONJ
admet-837	384	3	testing	testing	NOUN
admet-837	384	4	of	of	ADP
admet-837	384	5	a	a	DET
admet-837	384	6	general	general	ADJ
admet-837	384	7	amber	amber	PROPN
admet-837	384	8	force	force	PROPN
admet-837	384	9	field	field	PROPN
admet-837	384	10	.	.	PUNCT
admet-837	385	1	j.	j.	PROPN
admet-837	385	2	comput	comput	PROPN
admet-837	385	3	.	.	PUNCT
admet-837	386	1	chem	chem	NOUN
admet-837	386	2	.	.	PUNCT
admet-837	387	1	25	25	NUM
admet-837	387	2	no	no	NOUN
admet-837	387	3	.	.	NOUN
admet-837	387	4	9	9	NUM
admet-837	387	5	(	(	PUNCT
admet-837	387	6	2004	2004	NUM
admet-837	387	7	)	)	PUNCT
admet-837	387	8	1157–1174	1157–1174	NUM
admet-837	387	9	.	.	PUNCT
admet-837	388	1	[	[	X
admet-837	388	2	17	17	NUM
admet-837	388	3	]	]	X
admet-837	388	4	w.	w.	PROPN
admet-837	388	5	l.	l.	PROPN
admet-837	388	6	jorgensen	jorgensen	PROPN
admet-837	388	7	,	,	PUNCT
admet-837	388	8	d.	d.	PROPN
admet-837	388	9	s.	s.	PROPN
admet-837	388	10	maxwell	maxwell	PROPN
admet-837	388	11	,	,	PUNCT
admet-837	388	12	j.	j.	PROPN
admet-837	388	13	tirado	tirado	PROPN
admet-837	388	14	-	-	PUNCT
admet-837	388	15	rives	rive	NOUN
admet-837	388	16	.	.	PUNCT
admet-837	389	1	development	development	NOUN
admet-837	389	2	and	and	CCONJ
admet-837	389	3	testing	testing	NOUN
admet-837	389	4	of	of	ADP
admet-837	389	5	the	the	DET
admet-837	389	6	opls	opls	NOUN
admet-837	389	7	all	all	DET
admet-837	389	8	-	-	PUNCT
admet-837	389	9	atom	atom	NOUN
admet-837	389	10	force	force	NOUN
admet-837	389	11	field	field	NOUN
admet-837	389	12	on	on	ADP
admet-837	389	13	conformational	conformational	ADJ
admet-837	389	14	energetics	energetic	NOUN
admet-837	389	15	and	and	CCONJ
admet-837	389	16	properties	property	NOUN
admet-837	389	17	of	of	ADP
admet-837	389	18	organic	organic	ADJ
admet-837	389	19	liquids	liquid	NOUN
admet-837	389	20	.	.	PUNCT
admet-837	390	1	j.	j.	PROPN
admet-837	390	2	am	am	PROPN
admet-837	390	3	.	.	PUNCT
admet-837	391	1	chem	chem	NOUN
admet-837	391	2	.	.	PUNCT
admet-837	392	1	soc	soc	PROPN
admet-837	392	2	.	.	PUNCT
admet-837	393	1	118	118	NUM
admet-837	393	2	no	no	NOUN
admet-837	393	3	.	.	PROPN
admet-837	393	4	45	45	NUM
admet-837	393	5	(	(	PUNCT
admet-837	393	6	1996	1996	NUM
admet-837	393	7	)	)	PUNCT
admet-837	393	8	11225–11236	11225–11236	NUM
admet-837	393	9	.	.	PUNCT
admet-837	394	1	[	[	X
admet-837	394	2	18	18	NUM
admet-837	394	3	]	]	PUNCT
admet-837	394	4	k.	k.	NOUN
admet-837	394	5	vanommeslaeghe	vanommeslaeghe	PROPN
admet-837	394	6	,	,	PUNCT
admet-837	394	7	e.	e.	PROPN
admet-837	394	8	hatcher	hatcher	PROPN
admet-837	394	9	,	,	PUNCT
admet-837	394	10	c.	c.	PROPN
admet-837	394	11	acharya	acharya	PROPN
admet-837	394	12	,	,	PUNCT
admet-837	394	13	s.	s.	PROPN
admet-837	394	14	kundu	kundu	PROPN
admet-837	394	15	,	,	PUNCT
admet-837	394	16	s.	s.	PROPN
admet-837	394	17	zhong	zhong	PROPN
admet-837	394	18	,	,	PUNCT
admet-837	394	19	j.	j.	PROPN
admet-837	394	20	shim	shim	PROPN
admet-837	394	21	,	,	PUNCT
admet-837	394	22	e.	e.	PROPN
admet-837	394	23	darian	darian	PROPN
admet-837	394	24	,	,	PUNCT
admet-837	394	25	o.	o.	NOUN
admet-837	394	26	guvench	guvench	NOUN
admet-837	394	27	,	,	PUNCT
admet-837	394	28	p.	p.	PROPN
admet-837	394	29	lopes	lopes	PROPN
admet-837	394	30	,	,	PUNCT
admet-837	394	31	i.	i.	PROPN
admet-837	394	32	vorobyov	vorobyov	PROPN
admet-837	394	33	,	,	PUNCT
admet-837	394	34	a.	a.	PROPN
admet-837	394	35	d.	d.	PROPN
admet-837	394	36	mackerell	mackerell	PROPN
admet-837	394	37	,	,	PUNCT
admet-837	394	38	jr	jr	PROPN
admet-837	394	39	.	.	PROPN
admet-837	394	40	charmm	charmm	PROPN
admet-837	394	41	general	general	ADJ
admet-837	394	42	force	force	PROPN
admet-837	394	43	field	field	NOUN
admet-837	394	44	:	:	PUNCT
admet-837	394	45	a	a	DET
admet-837	394	46	force	force	NOUN
admet-837	394	47	field	field	NOUN
admet-837	394	48	for	for	ADP
admet-837	394	49	drug	drug	NOUN
admet-837	394	50	-	-	PUNCT
admet-837	394	51	like	like	ADJ
admet-837	394	52	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	394	53	mecklenfeld	mecklenfeld	NOUN
admet-837	394	54	and	and	CCONJ
admet-837	394	55	raabe	raabe	PROPN
admet-837	394	56	admet	admet	PROPN
admet-837	394	57	&	&	CCONJ
admet-837	394	58	dmpk	dmpk	PROPN
admet-837	394	59	8(3	8(3	NUM
admet-837	394	60	)	)	PUNCT
admet-837	394	61	(	(	PUNCT
admet-837	394	62	2020	2020	NUM
admet-837	394	63	)	)	PUNCT
admet-837	394	64	274	274	NUM
admet-837	394	65	-	-	SYM
admet-837	394	66	296	296	NUM
admet-837	394	67	290	290	NUM
admet-837	394	68	molecules	molecule	NOUN
admet-837	394	69	compatible	compatible	ADJ
admet-837	394	70	with	with	ADP
admet-837	394	71	the	the	DET
admet-837	394	72	charmm	charmm	NOUN
admet-837	394	73	all	all	DET
admet-837	394	74	-	-	PUNCT
admet-837	394	75	atom	atom	NOUN
admet-837	394	76	additive	additive	ADJ
admet-837	394	77	biological	biological	ADJ
admet-837	394	78	force	force	NOUN
admet-837	394	79	fields	field	NOUN
admet-837	394	80	.	.	PUNCT
admet-837	395	1	j.	j.	PROPN
admet-837	395	2	comput	comput	PROPN
admet-837	395	3	.	.	PUNCT
admet-837	396	1	chem	chem	NOUN
admet-837	396	2	.	.	PUNCT
admet-837	397	1	31	31	NUM
admet-837	397	2	no	no	NOUN
admet-837	397	3	.	.	NOUN
admet-837	397	4	4	4	NUM
admet-837	397	5	(	(	PUNCT
admet-837	397	6	2010	2010	NUM
admet-837	397	7	)	)	PUNCT
admet-837	398	1	671–690	671–690	NUM
admet-837	398	2	.	.	PUNCT
admet-837	399	1	[	[	X
admet-837	399	2	19	19	NUM
admet-837	399	3	]	]	PUNCT
admet-837	399	4	a.	a.	NOUN
admet-837	399	5	k.	k.	PROPN
admet-837	399	6	rappe	rappe	PROPN
admet-837	399	7	,	,	PUNCT
admet-837	399	8	w.	w.	PROPN
admet-837	399	9	a.	a.	PROPN
admet-837	399	10	goddard	goddard	PROPN
admet-837	399	11	.	.	PUNCT
admet-837	400	1	charge	charge	NOUN
admet-837	400	2	equilibration	equilibration	NOUN
admet-837	400	3	for	for	ADP
admet-837	400	4	molecular	molecular	ADJ
admet-837	400	5	dynamics	dynamic	NOUN
admet-837	400	6	simulations	simulation	NOUN
admet-837	400	7	.	.	PUNCT
admet-837	401	1	j.	j.	PROPN
admet-837	401	2	phys	phys	PROPN
admet-837	401	3	.	.	PUNCT
admet-837	402	1	chem	chem	NOUN
admet-837	402	2	.	.	PUNCT
admet-837	403	1	95	95	NUM
admet-837	404	1	no	no	NOUN
admet-837	404	2	.	.	NOUN
admet-837	404	3	8	8	NUM
admet-837	404	4	(	(	PUNCT
admet-837	404	5	1991	1991	NUM
admet-837	404	6	)	)	PUNCT
admet-837	404	7	3358–3363	3358–3363	NUM
admet-837	404	8	.	.	PUNCT
admet-837	405	1	[	[	X
admet-837	405	2	20	20	NUM
admet-837	405	3	]	]	PUNCT
admet-837	405	4	s.	s.	PROPN
admet-837	405	5	w.	w.	PROPN
admet-837	405	6	rick	rick	PROPN
admet-837	405	7	,	,	PUNCT
admet-837	405	8	s.	s.	PROPN
admet-837	405	9	j.	j.	PROPN
admet-837	405	10	stuart	stuart	PROPN
admet-837	405	11	,	,	PUNCT
admet-837	405	12	b.	b.	PROPN
admet-837	405	13	j.	j.	PROPN
admet-837	405	14	berne	berne	PROPN
admet-837	405	15	.	.	PUNCT
admet-837	406	1	dynamical	dynamical	ADJ
admet-837	406	2	fluctuating	fluctuate	VERB
admet-837	406	3	charge	charge	NOUN
admet-837	406	4	force	force	NOUN
admet-837	406	5	fields	field	NOUN
admet-837	406	6	:	:	PUNCT
admet-837	406	7	application	application	NOUN
admet-837	406	8	to	to	ADP
admet-837	406	9	liquid	liquid	ADJ
admet-837	406	10	water	water	NOUN
admet-837	406	11	.	.	PUNCT
admet-837	407	1	j.	j.	PROPN
admet-837	407	2	chem	chem	PROPN
admet-837	407	3	.	.	PUNCT
admet-837	408	1	phys	phy	NOUN
admet-837	408	2	.	.	PUNCT
admet-837	409	1	101	101	NUM
admet-837	409	2	no	no	NOUN
admet-837	409	3	.	.	NOUN
admet-837	409	4	7	7	NUM
admet-837	409	5	(	(	PUNCT
admet-837	409	6	1994	1994	NUM
admet-837	409	7	)	)	PUNCT
admet-837	409	8	6141–6156	6141–6156	NOUN
admet-837	409	9	.	.	PUNCT
admet-837	410	1	[	[	X
admet-837	410	2	21	21	NUM
admet-837	410	3	]	]	X
admet-837	410	4	j.	j.	PROPN
admet-837	410	5	l.	l.	PROPN
admet-837	410	6	banks	banks	PROPN
admet-837	410	7	,	,	PUNCT
admet-837	410	8	g.	g.	PROPN
admet-837	410	9	a.	a.	PROPN
admet-837	410	10	kaminski	kaminski	PROPN
admet-837	410	11	,	,	PUNCT
admet-837	410	12	r.	r.	PROPN
admet-837	410	13	zhou	zhou	PROPN
admet-837	410	14	,	,	PUNCT
admet-837	410	15	d.	d.	PROPN
admet-837	410	16	t.	t.	PROPN
admet-837	410	17	mainz	mainz	PROPN
admet-837	410	18	,	,	PUNCT
admet-837	410	19	b.	b.	PROPN
admet-837	410	20	j.	j.	PROPN
admet-837	410	21	berne	berne	PROPN
admet-837	410	22	,	,	PUNCT
admet-837	410	23	r.	r.	PROPN
admet-837	410	24	a.	a.	NOUN
admet-837	410	25	friesner	friesner	PROPN
admet-837	410	26	.	.	PUNCT
admet-837	411	1	parametrizing	parametrize	VERB
admet-837	411	2	a	a	DET
admet-837	411	3	polarizable	polarizable	ADJ
admet-837	411	4	force	force	NOUN
admet-837	411	5	field	field	NOUN
admet-837	411	6	from	from	ADP
admet-837	411	7	ab	ab	PROPN
admet-837	411	8	initio	initio	PROPN
admet-837	411	9	data	data	PROPN
admet-837	411	10	.	.	PUNCT
admet-837	412	1	i.	i.	PROPN
admet-837	412	2	the	the	DET
admet-837	412	3	fluctuating	fluctuating	NOUN
admet-837	412	4	point	point	NOUN
admet-837	412	5	charge	charge	NOUN
admet-837	412	6	model	model	NOUN
admet-837	412	7	.	.	PUNCT
admet-837	413	1	j.	j.	PROPN
admet-837	413	2	chem	chem	PROPN
admet-837	413	3	.	.	PUNCT
admet-837	414	1	phys	phy	NOUN
admet-837	414	2	.	.	PUNCT
admet-837	415	1	110	110	NUM
admet-837	415	2	no	no	NOUN
admet-837	415	3	.	.	NOUN
admet-837	415	4	2	2	NUM
admet-837	415	5	(	(	PUNCT
admet-837	415	6	1999	1999	NUM
admet-837	415	7	)	)	PUNCT
admet-837	415	8	741–754	741–754	NUM
admet-837	415	9	.	.	PUNCT
admet-837	416	1	[	[	X
admet-837	416	2	22	22	NUM
admet-837	416	3	]	]	X
admet-837	416	4	s.	s.	PROPN
admet-837	416	5	patel	patel	PROPN
admet-837	416	6	,	,	PUNCT
admet-837	416	7	c.	c.	PROPN
admet-837	416	8	l.	l.	PROPN
admet-837	416	9	brooks	brooks	PROPN
admet-837	416	10	.	.	PROPN
admet-837	416	11	charmm	charmm	PROPN
admet-837	416	12	fluctuating	fluctuate	VERB
admet-837	416	13	charge	charge	NOUN
admet-837	416	14	force	force	NOUN
admet-837	416	15	field	field	NOUN
admet-837	416	16	for	for	ADP
admet-837	416	17	proteins	protein	NOUN
admet-837	416	18	:	:	PUNCT
admet-837	416	19	i	i	PRON
admet-837	416	20	parameterization	parameterization	NOUN
admet-837	416	21	and	and	CCONJ
admet-837	416	22	application	application	NOUN
admet-837	416	23	to	to	ADP
admet-837	416	24	bulk	bulk	ADJ
admet-837	416	25	organic	organic	ADJ
admet-837	416	26	liquid	liquid	ADJ
admet-837	416	27	simulations	simulation	NOUN
admet-837	416	28	.	.	PUNCT
admet-837	417	1	j.	j.	PROPN
admet-837	417	2	comput	comput	PROPN
admet-837	417	3	.	.	PUNCT
admet-837	418	1	chem	chem	NOUN
admet-837	418	2	.	.	PUNCT
admet-837	419	1	25	25	NUM
admet-837	419	2	no	no	NOUN
admet-837	419	3	.	.	NOUN
admet-837	419	4	1	1	NUM
admet-837	419	5	(	(	PUNCT
admet-837	419	6	2004	2004	NUM
admet-837	419	7	)	)	PUNCT
admet-837	419	8	1–15	1–15	NUM
admet-837	419	9	.	.	PUNCT
admet-837	420	1	[	[	X
admet-837	420	2	23	23	NUM
admet-837	420	3	]	]	X
admet-837	420	4	s.	s.	PROPN
admet-837	420	5	patel	patel	PROPN
admet-837	420	6	,	,	PUNCT
admet-837	420	7	a.	a.	PROPN
admet-837	420	8	d.	d.	PROPN
admet-837	420	9	mackerell	mackerell	PROPN
admet-837	420	10	,	,	PUNCT
admet-837	420	11	c.	c.	PROPN
admet-837	420	12	l.	l.	PROPN
admet-837	420	13	brooks	brooks	PROPN
admet-837	420	14	.	.	PROPN
admet-837	420	15	charmm	charmm	PROPN
admet-837	420	16	fluctuating	fluctuate	VERB
admet-837	420	17	charge	charge	NOUN
admet-837	420	18	force	force	NOUN
admet-837	420	19	field	field	NOUN
admet-837	420	20	for	for	ADP
admet-837	420	21	proteins	protein	NOUN
admet-837	420	22	:	:	PUNCT
admet-837	420	23	ii	ii	NUM
admet-837	420	24	protein	protein	NOUN
admet-837	420	25	/	/	SYM
admet-837	420	26	solvent	solvent	NOUN
admet-837	420	27	properties	property	NOUN
admet-837	420	28	from	from	ADP
admet-837	420	29	molecular	molecular	ADJ
admet-837	420	30	dynamics	dynamic	NOUN
admet-837	420	31	simulations	simulation	NOUN
admet-837	420	32	using	use	VERB
admet-837	420	33	a	a	DET
admet-837	420	34	nonadditive	nonadditive	ADJ
admet-837	420	35	electrostatic	electrostatic	ADJ
admet-837	420	36	model	model	NOUN
admet-837	420	37	.	.	PUNCT
admet-837	421	1	j.	j.	PROPN
admet-837	421	2	comput	comput	PROPN
admet-837	421	3	.	.	PUNCT
admet-837	422	1	chem	chem	NOUN
admet-837	422	2	.	.	PUNCT
admet-837	423	1	25	25	NUM
admet-837	423	2	no	no	NOUN
admet-837	423	3	.	.	PROPN
admet-837	423	4	12	12	NUM
admet-837	423	5	(	(	PUNCT
admet-837	423	6	2004	2004	NUM
admet-837	423	7	)	)	PUNCT
admet-837	423	8	1504–1514	1504–1514	NUM
admet-837	423	9	.	.	PUNCT
admet-837	424	1	[	[	X
admet-837	424	2	24	24	NUM
admet-837	424	3	]	]	X
admet-837	424	4	s.	s.	PROPN
admet-837	424	5	patel	patel	PROPN
admet-837	424	6	,	,	PUNCT
admet-837	424	7	c.	c.	PROPN
admet-837	424	8	l.	l.	PROPN
admet-837	424	9	brooks	brooks	PROPN
admet-837	424	10	.	.	PUNCT
admet-837	425	1	fluctuating	fluctuate	VERB
admet-837	425	2	charge	charge	NOUN
admet-837	425	3	force	force	NOUN
admet-837	425	4	fields	field	NOUN
admet-837	425	5	:	:	PUNCT
admet-837	425	6	recent	recent	ADJ
admet-837	425	7	developments	development	NOUN
admet-837	425	8	and	and	CCONJ
admet-837	425	9	applications	application	NOUN
admet-837	425	10	from	from	ADP
admet-837	425	11	small	small	ADJ
admet-837	425	12	molecules	molecule	NOUN
admet-837	425	13	to	to	ADP
admet-837	425	14	macromolecular	macromolecular	VERB
admet-837	425	15	biological	biological	ADJ
admet-837	425	16	systems	system	NOUN
admet-837	425	17	.	.	PUNCT
admet-837	426	1	mol	mol	PROPN
admet-837	426	2	.	.	PUNCT
admet-837	426	3	simulat	simulat	NOUN
admet-837	426	4	.	.	PUNCT
admet-837	427	1	32	32	NUM
admet-837	427	2	3	3	NUM
admet-837	427	3	-	-	SYM
admet-837	427	4	4	4	NUM
admet-837	427	5	(	(	PUNCT
admet-837	427	6	2006	2006	NUM
admet-837	427	7	)	)	PUNCT
admet-837	427	8	231–249	231–249	NUM
admet-837	427	9	.	.	PUNCT
admet-837	428	1	[	[	X
admet-837	428	2	25	25	NUM
admet-837	428	3	]	]	X
admet-837	428	4	g.	g.	PROPN
admet-837	428	5	lamoureux	lamoureux	PROPN
admet-837	428	6	,	,	PUNCT
admet-837	428	7	b.	b.	PROPN
admet-837	428	8	roux	roux	NOUN
admet-837	428	9	.	.	PUNCT
admet-837	429	1	modeling	model	VERB
admet-837	429	2	induced	induced	ADJ
admet-837	429	3	polarization	polarization	NOUN
admet-837	429	4	with	with	ADP
admet-837	429	5	classical	classical	ADJ
admet-837	429	6	drude	drude	ADJ
admet-837	429	7	oscillators	oscillator	NOUN
admet-837	429	8	:	:	PUNCT
admet-837	429	9	theory	theory	NOUN
admet-837	429	10	and	and	CCONJ
admet-837	429	11	molecular	molecular	ADJ
admet-837	429	12	dynamics	dynamic	NOUN
admet-837	429	13	simulation	simulation	NOUN
admet-837	429	14	algorithm	algorithm	PROPN
admet-837	429	15	.	.	PUNCT
admet-837	430	1	j.	j.	PROPN
admet-837	430	2	chem	chem	PROPN
admet-837	430	3	.	.	PUNCT
admet-837	431	1	phys	phy	NOUN
admet-837	431	2	.	.	PUNCT
admet-837	432	1	119	119	NUM
admet-837	432	2	no	no	NOUN
admet-837	432	3	.	.	NOUN
admet-837	432	4	6	6	NUM
admet-837	432	5	(	(	PUNCT
admet-837	432	6	2003	2003	NUM
admet-837	432	7	)	)	PUNCT
admet-837	432	8	3025–3039	3025–3039	NOUN
admet-837	432	9	.	.	PUNCT
admet-837	433	1	[	[	X
admet-837	433	2	26	26	NUM
admet-837	433	3	]	]	PUNCT
admet-837	433	4	j.	j.	PROPN
admet-837	433	5	a.	a.	PROPN
admet-837	433	6	lemkul	lemkul	PROPN
admet-837	433	7	,	,	PUNCT
admet-837	433	8	j.	j.	PROPN
admet-837	433	9	huang	huang	PROPN
admet-837	433	10	,	,	PUNCT
admet-837	433	11	b.	b.	PROPN
admet-837	433	12	roux	roux	PROPN
admet-837	433	13	,	,	PUNCT
admet-837	433	14	a.	a.	PROPN
admet-837	433	15	d.	d.	PROPN
admet-837	433	16	mackerell	mackerell	PROPN
admet-837	433	17	.	.	PUNCT
admet-837	434	1	an	an	DET
admet-837	434	2	empirical	empirical	ADJ
admet-837	434	3	polarizable	polarizable	ADJ
admet-837	434	4	force	force	NOUN
admet-837	434	5	field	field	NOUN
admet-837	434	6	based	base	VERB
admet-837	434	7	on	on	ADP
admet-837	434	8	the	the	DET
admet-837	434	9	classical	classical	ADJ
admet-837	434	10	drude	drude	ADJ
admet-837	434	11	oscillator	oscillator	NOUN
admet-837	434	12	model	model	NOUN
admet-837	434	13	:	:	PUNCT
admet-837	434	14	development	development	NOUN
admet-837	434	15	history	history	NOUN
admet-837	434	16	and	and	CCONJ
admet-837	434	17	recent	recent	ADJ
admet-837	434	18	applications	application	NOUN
admet-837	434	19	.	.	PUNCT
admet-837	435	1	chem	chem	PROPN
admet-837	435	2	.	.	PUNCT
admet-837	436	1	rev	rev	PROPN
admet-837	436	2	.	.	PROPN
admet-837	437	1	116	116	NUM
admet-837	437	2	no	no	NOUN
admet-837	437	3	.	.	NOUN
admet-837	437	4	9	9	NUM
admet-837	437	5	(	(	PUNCT
admet-837	437	6	2016	2016	NUM
admet-837	437	7	)	)	PUNCT
admet-837	437	8	4983–5013	4983–5013	NUM
admet-837	437	9	.	.	PUNCT
admet-837	438	1	[	[	X
admet-837	438	2	27	27	NUM
admet-837	438	3	]	]	PUNCT
admet-837	438	4	p.	p.	PROPN
admet-837	438	5	e.	e.	PROPN
admet-837	438	6	m.	m.	PROPN
admet-837	438	7	lopes	lopes	PROPN
admet-837	438	8	,	,	PUNCT
admet-837	438	9	j.	j.	PROPN
admet-837	438	10	huang	huang	PROPN
admet-837	438	11	,	,	PUNCT
admet-837	438	12	j.	j.	PROPN
admet-837	438	13	shim	shim	PROPN
admet-837	438	14	,	,	PUNCT
admet-837	438	15	y.	y.	PROPN
admet-837	438	16	luo	luo	PROPN
admet-837	438	17	,	,	PUNCT
admet-837	438	18	h.	h.	PROPN
admet-837	438	19	li	li	PROPN
admet-837	438	20	,	,	PUNCT
admet-837	438	21	b.	b.	PROPN
admet-837	438	22	roux	roux	PROPN
admet-837	438	23	,	,	PUNCT
admet-837	438	24	a.	a.	PROPN
admet-837	438	25	d.	d.	PROPN
admet-837	438	26	mackerell	mackerell	PROPN
admet-837	438	27	,	,	PUNCT
admet-837	438	28	jr	jr	PROPN
admet-837	438	29	.	.	PROPN
admet-837	438	30	force	force	PROPN
admet-837	438	31	field	field	NOUN
admet-837	438	32	for	for	ADP
admet-837	438	33	peptides	peptide	NOUN
admet-837	438	34	and	and	CCONJ
admet-837	438	35	proteins	protein	NOUN
admet-837	438	36	based	base	VERB
admet-837	438	37	on	on	ADP
admet-837	438	38	the	the	DET
admet-837	438	39	classical	classical	ADJ
admet-837	438	40	drude	drude	ADJ
admet-837	438	41	oscillator	oscillator	NOUN
admet-837	438	42	.	.	PUNCT
admet-837	439	1	j.	j.	PROPN
admet-837	439	2	chem	chem	PROPN
admet-837	439	3	.	.	PUNCT
admet-837	440	1	theory	theory	NOUN
admet-837	440	2	comput	comput	NOUN
admet-837	440	3	.	.	PUNCT
admet-837	441	1	9	9	NUM
admet-837	441	2	no	no	NOUN
admet-837	441	3	.	.	PROPN
admet-837	441	4	12	12	NUM
admet-837	441	5	(	(	PUNCT
admet-837	441	6	2013	2013	NUM
admet-837	441	7	)	)	PUNCT
admet-837	441	8	5430	5430	NUM
admet-837	441	9	–	–	PUNCT
admet-837	441	10	5449	5449	NUM
admet-837	441	11	.	.	PUNCT
admet-837	442	1	[	[	X
admet-837	442	2	28	28	NUM
admet-837	442	3	]	]	X
admet-837	442	4	y.	y.	PROPN
admet-837	442	5	shi	shi	PROPN
admet-837	442	6	,	,	PUNCT
admet-837	442	7	z.	z.	PROPN
admet-837	442	8	xia	xia	PROPN
admet-837	442	9	,	,	PUNCT
admet-837	442	10	j.	j.	PROPN
admet-837	442	11	zhang	zhang	PROPN
admet-837	442	12	,	,	PUNCT
admet-837	442	13	r.	r.	PROPN
admet-837	442	14	best	well	ADV
admet-837	442	15	,	,	PUNCT
admet-837	442	16	c.	c.	PROPN
admet-837	442	17	wu	wu	PROPN
admet-837	442	18	,	,	PUNCT
admet-837	442	19	j.	j.	PROPN
admet-837	442	20	w.	w.	PROPN
admet-837	442	21	ponder	ponder	PROPN
admet-837	442	22	,	,	PUNCT
admet-837	442	23	p.	p.	PROPN
admet-837	442	24	ren	ren	PROPN
admet-837	442	25	.	.	PUNCT
admet-837	443	1	the	the	DET
admet-837	443	2	polarizable	polarizable	ADJ
admet-837	443	3	atomic	atomic	ADJ
admet-837	443	4	multipole	multipole	NOUN
admet-837	443	5	-	-	PUNCT
admet-837	443	6	based	base	VERB
admet-837	443	7	amoeba	amoeba	NOUN
admet-837	443	8	force	force	NOUN
admet-837	443	9	field	field	NOUN
admet-837	443	10	for	for	ADP
admet-837	443	11	proteins	protein	NOUN
admet-837	443	12	.	.	PUNCT
admet-837	444	1	j.	j.	PROPN
admet-837	444	2	chem	chem	PROPN
admet-837	444	3	.	.	PUNCT
admet-837	445	1	theory	theory	NOUN
admet-837	445	2	comput	comput	NOUN
admet-837	445	3	.	.	PUNCT
admet-837	446	1	9	9	NUM
admet-837	446	2	no	no	NOUN
admet-837	446	3	.	.	NOUN
admet-837	446	4	9	9	NUM
admet-837	446	5	(	(	PUNCT
admet-837	446	6	2013	2013	NUM
admet-837	446	7	)	)	PUNCT
admet-837	446	8	4046–4063	4046–4063	NUM
admet-837	446	9	.	.	PUNCT
admet-837	447	1	[	[	X
admet-837	447	2	29	29	NUM
admet-837	447	3	]	]	X
admet-837	447	4	n.	n.	PROPN
admet-837	447	5	a.	a.	PROPN
admet-837	447	6	mohamed	mohamed	PROPN
admet-837	447	7	,	,	PUNCT
admet-837	447	8	r.	r.	PROPN
admet-837	447	9	t.	t.	PROPN
admet-837	447	10	bradshaw	bradshaw	PROPN
admet-837	447	11	,	,	PUNCT
admet-837	447	12	j.	j.	PROPN
admet-837	447	13	w.	w.	PROPN
admet-837	447	14	essex	essex	PROPN
admet-837	447	15	.	.	PUNCT
admet-837	448	1	evaluation	evaluation	NOUN
admet-837	448	2	of	of	ADP
admet-837	448	3	solvation	solvation	NOUN
admet-837	448	4	free	free	ADJ
admet-837	448	5	energies	energy	NOUN
admet-837	448	6	for	for	ADP
admet-837	448	7	small	small	ADJ
admet-837	448	8	molecules	molecule	NOUN
admet-837	448	9	with	with	ADP
admet-837	448	10	the	the	DET
admet-837	448	11	amoeba	amoeba	NOUN
admet-837	448	12	polarizable	polarizable	ADJ
admet-837	448	13	force	force	NOUN
admet-837	448	14	field	field	NOUN
admet-837	448	15	.	.	PUNCT
admet-837	449	1	j.	j.	PROPN
admet-837	449	2	comput	comput	PROPN
admet-837	449	3	.	.	PUNCT
admet-837	450	1	chem	chem	NOUN
admet-837	450	2	.	.	PUNCT
admet-837	451	1	37	37	NUM
admet-837	451	2	no	no	NOUN
admet-837	451	3	.	.	NOUN
admet-837	451	4	32	32	NUM
admet-837	451	5	(	(	PUNCT
admet-837	451	6	2016	2016	NUM
admet-837	451	7	)	)	PUNCT
admet-837	451	8	2749–2758	2749–2758	NUM
admet-837	451	9	.	.	PUNCT
admet-837	452	1	[	[	X
admet-837	452	2	30	30	NUM
admet-837	452	3	]	]	PUNCT
admet-837	452	4	j.	j.	PROPN
admet-837	452	5	w.	w.	PROPN
admet-837	452	6	ponder	ponder	PROPN
admet-837	452	7	,	,	PUNCT
admet-837	452	8	c.	c.	PROPN
admet-837	452	9	wu	wu	PROPN
admet-837	452	10	,	,	PUNCT
admet-837	452	11	p.	p.	PROPN
admet-837	452	12	ren	ren	PROPN
admet-837	452	13	,	,	PUNCT
admet-837	452	14	v.	v.	PROPN
admet-837	452	15	s.	s.	PROPN
admet-837	452	16	pande	pande	PROPN
admet-837	452	17	,	,	PUNCT
admet-837	452	18	j.	j.	PROPN
admet-837	452	19	d.	d.	PROPN
admet-837	452	20	chodera	chodera	PROPN
admet-837	452	21	,	,	PUNCT
admet-837	452	22	m.	m.	PROPN
admet-837	452	23	j.	j.	PROPN
admet-837	452	24	schnieders	schnieders	PROPN
admet-837	452	25	,	,	PUNCT
admet-837	452	26	i.	i.	PROPN
admet-837	452	27	haque	haque	PROPN
admet-837	452	28	,	,	PUNCT
admet-837	452	29	d.	d.	PROPN
admet-837	452	30	l.	l.	PROPN
admet-837	452	31	mobley	mobley	PROPN
admet-837	452	32	,	,	PUNCT
admet-837	452	33	d.	d.	PROPN
admet-837	452	34	s.	s.	PROPN
admet-837	452	35	lambrecht	lambrecht	PROPN
admet-837	452	36	,	,	PUNCT
admet-837	452	37	r.	r.	PROPN
admet-837	452	38	a.	a.	PROPN
admet-837	452	39	distasio	distasio	PROPN
admet-837	452	40	,	,	PUNCT
admet-837	452	41	m.	m.	NOUN
admet-837	452	42	head	head	PROPN
admet-837	452	43	-	-	PUNCT
admet-837	452	44	gordon	gordon	PROPN
admet-837	452	45	,	,	PUNCT
admet-837	452	46	g.	g.	PROPN
admet-837	452	47	n.	n.	PROPN
admet-837	452	48	i.	i.	PROPN
admet-837	452	49	clark	clark	PROPN
admet-837	452	50	,	,	PUNCT
admet-837	452	51	m.	m.	PROPN
admet-837	452	52	e.	e.	PROPN
admet-837	452	53	johnson	johnson	PROPN
admet-837	452	54	,	,	PUNCT
admet-837	452	55	t.	t.	PROPN
admet-837	452	56	head	head	PROPN
admet-837	452	57	-	-	PUNCT
admet-837	452	58	gordon	gordon	PROPN
admet-837	452	59	.	.	PUNCT
admet-837	453	1	current	current	ADJ
admet-837	453	2	status	status	NOUN
admet-837	453	3	of	of	ADP
admet-837	453	4	the	the	DET
admet-837	453	5	amoeba	amoeba	NOUN
admet-837	453	6	polarizable	polarizable	ADJ
admet-837	453	7	force	force	NOUN
admet-837	453	8	field	field	NOUN
admet-837	453	9	.	.	PUNCT
admet-837	454	1	j.	j.	PROPN
admet-837	454	2	phys	phys	PROPN
admet-837	454	3	.	.	PUNCT
admet-837	455	1	chem	chem	PROPN
admet-837	455	2	.	.	PUNCT
admet-837	456	1	b	b	X
admet-837	456	2	114	114	NUM
admet-837	456	3	no	no	NOUN
admet-837	456	4	.	.	NOUN
admet-837	456	5	8	8	NUM
admet-837	456	6	(	(	PUNCT
admet-837	456	7	2010	2010	NUM
admet-837	456	8	)	)	PUNCT
admet-837	456	9	2549–2564	2549–2564	NUM
admet-837	456	10	.	.	PUNCT
admet-837	457	1	[	[	X
admet-837	457	2	31	31	NUM
admet-837	457	3	]	]	PUNCT
admet-837	457	4	j.	j.	PROPN
admet-837	457	5	a.	a.	PROPN
admet-837	457	6	lemkul	lemkul	PROPN
admet-837	457	7	,	,	PUNCT
admet-837	457	8	b.	b.	PROPN
admet-837	457	9	roux	roux	PROPN
admet-837	457	10	,	,	PUNCT
admet-837	457	11	d.	d.	PROPN
admet-837	457	12	van	van	PROPN
admet-837	457	13	der	der	PROPN
admet-837	457	14	spoel	spoel	PROPN
admet-837	457	15	,	,	PUNCT
admet-837	457	16	a.	a.	PROPN
admet-837	457	17	d.	d.	PROPN
admet-837	457	18	mackerell	mackerell	PROPN
admet-837	457	19	,	,	PUNCT
admet-837	457	20	jr	jr	PROPN
admet-837	457	21	.	.	PUNCT
admet-837	457	22	implementation	implementation	NOUN
admet-837	457	23	of	of	ADP
admet-837	457	24	extended	extended	ADJ
admet-837	457	25	lagrangian	lagrangian	ADJ
admet-837	457	26	dynamics	dynamic	NOUN
admet-837	457	27	in	in	ADP
admet-837	457	28	gromacs	gromacs	NOUN
admet-837	457	29	for	for	ADP
admet-837	457	30	polarizable	polarizable	ADJ
admet-837	457	31	simulations	simulation	NOUN
admet-837	457	32	using	use	VERB
admet-837	457	33	the	the	DET
admet-837	457	34	classical	classical	ADJ
admet-837	457	35	drude	drude	ADJ
admet-837	457	36	oscillator	oscillator	NOUN
admet-837	457	37	model	model	NOUN
admet-837	457	38	.	.	PUNCT
admet-837	458	1	j.	j.	PROPN
admet-837	458	2	comput	comput	PROPN
admet-837	458	3	.	.	PUNCT
admet-837	459	1	chem	chem	NOUN
admet-837	459	2	.	.	PUNCT
admet-837	460	1	36	36	NUM
admet-837	460	2	no	no	NOUN
admet-837	460	3	.	.	PROPN
admet-837	460	4	19	19	NUM
admet-837	460	5	(	(	PUNCT
admet-837	460	6	2015	2015	NUM
admet-837	460	7	)	)	PUNCT
admet-837	460	8	1473–1479	1473–1479	NUM
admet-837	460	9	.	.	PUNCT
admet-837	461	1	[	[	X
admet-837	461	2	32	32	NUM
admet-837	461	3	]	]	PUNCT
admet-837	461	4	d.	d.	PROPN
admet-837	461	5	s.	s.	PROPN
admet-837	461	6	cerutti	cerutti	PROPN
admet-837	461	7	,	,	PUNCT
admet-837	461	8	j.	j.	PROPN
admet-837	461	9	e.	e.	PROPN
admet-837	461	10	rice	rice	PROPN
admet-837	461	11	,	,	PUNCT
admet-837	461	12	w.	w.	PROPN
admet-837	461	13	c.	c.	PROPN
admet-837	461	14	swope	swope	PROPN
admet-837	461	15	,	,	PUNCT
admet-837	461	16	d.	d.	PROPN
admet-837	461	17	a.	a.	NOUN
admet-837	461	18	case	case	NOUN
admet-837	461	19	.	.	PUNCT
admet-837	462	1	derivation	derivation	NOUN
admet-837	462	2	of	of	ADP
admet-837	462	3	fixed	fix	VERB
admet-837	462	4	partial	partial	ADJ
admet-837	462	5	charges	charge	NOUN
admet-837	462	6	for	for	ADP
admet-837	462	7	amino	amino	ADJ
admet-837	462	8	acids	acid	NOUN
admet-837	462	9	accommodating	accommodate	VERB
admet-837	462	10	a	a	DET
admet-837	462	11	specific	specific	ADJ
admet-837	462	12	water	water	NOUN
admet-837	462	13	model	model	NOUN
admet-837	462	14	and	and	CCONJ
admet-837	462	15	implicit	implicit	ADJ
admet-837	462	16	polarization	polarization	NOUN
admet-837	462	17	.	.	PUNCT
admet-837	463	1	j.	j.	PROPN
admet-837	463	2	phys	phys	PROPN
admet-837	463	3	.	.	PUNCT
admet-837	464	1	chem	chem	PROPN
admet-837	464	2	.	.	PUNCT
admet-837	465	1	b	b	X
admet-837	465	2	117	117	NUM
admet-837	465	3	no	no	NOUN
admet-837	465	4	.	.	NOUN
admet-837	465	5	8	8	NUM
admet-837	465	6	(	(	PUNCT
admet-837	465	7	2013	2013	NUM
admet-837	465	8	)	)	PUNCT
admet-837	465	9	2328–2338	2328–2338	NUM
admet-837	465	10	.	.	PUNCT
admet-837	466	1	[	[	X
admet-837	466	2	33	33	NUM
admet-837	466	3	]	]	PUNCT
admet-837	466	4	c.	c.	PROPN
admet-837	466	5	i.	i.	PROPN
admet-837	466	6	bayly	bayly	PROPN
admet-837	466	7	,	,	PUNCT
admet-837	466	8	p.	p.	NOUN
admet-837	466	9	cieplak	cieplak	PROPN
admet-837	466	10	,	,	PUNCT
admet-837	466	11	w.	w.	PROPN
admet-837	466	12	cornell	cornell	PROPN
admet-837	466	13	,	,	PUNCT
admet-837	466	14	p.	p.	NOUN
admet-837	466	15	a.	a.	NOUN
admet-837	466	16	kollman	kollman	PROPN
admet-837	466	17	.	.	PUNCT
admet-837	467	1	a	a	DET
admet-837	467	2	well	well	ADV
admet-837	467	3	-	-	PUNCT
admet-837	467	4	behaved	behave	VERB
admet-837	467	5	electrostatic	electrostatic	ADJ
admet-837	467	6	potential	potential	NOUN
admet-837	467	7	based	base	VERB
admet-837	467	8	method	method	NOUN
admet-837	467	9	using	use	VERB
admet-837	467	10	charge	charge	NOUN
admet-837	467	11	restraints	restraint	NOUN
admet-837	467	12	for	for	ADP
admet-837	467	13	deriving	derive	VERB
admet-837	467	14	atomic	atomic	ADJ
admet-837	467	15	charges	charge	NOUN
admet-837	467	16	.	.	PUNCT
admet-837	468	1	j.	j.	PROPN
admet-837	468	2	phys	phys	PROPN
admet-837	468	3	.	.	PUNCT
admet-837	469	1	chem	chem	PROPN
admet-837	469	2	.	.	PUNCT
admet-837	470	1	97	97	NUM
admet-837	470	2	no	no	NOUN
admet-837	470	3	.	.	NOUN
admet-837	470	4	40	40	NUM
admet-837	470	5	(	(	PUNCT
admet-837	470	6	1993	1993	NUM
admet-837	470	7	)	)	PUNCT
admet-837	470	8	10269–10280	10269–10280	PROPN
admet-837	470	9	.	.	PUNCT
admet-837	471	1	[	[	X
admet-837	471	2	34	34	NUM
admet-837	471	3	]	]	X
admet-837	471	4	r.	r.	PROPN
admet-837	471	5	s.	s.	PROPN
admet-837	471	6	d.	d.	PROPN
admet-837	471	7	meine	meine	PROPN
admet-837	471	8	.	.	PUNCT
admet-837	472	1	2	2	NUM
admet-837	472	2	-	-	PUNCT
admet-837	472	3	substituierte	substituierte	NOUN
admet-837	472	4	indol-3	indol-3	NUM
admet-837	472	5	-	-	PUNCT
admet-837	472	6	carbonitrile	carbonitrile	NOUN
admet-837	472	7	als	als	NOUN
admet-837	472	8	neue	neue	PROPN
admet-837	472	9	inhibitoren	inhibitoren	NOUN
admet-837	472	10	der	der	ADJ
admet-837	472	11	proteinkinase	proteinkinase	PROPN
admet-837	472	12	dyrk1a	dyrk1a	PROPN
admet-837	472	13	.	.	PUNCT
admet-837	473	1	dissertation	dissertation	NOUN
admet-837	473	2	.	.	PUNCT
admet-837	474	1	technische	technische	PROPN
admet-837	474	2	universität	universität	PROPN
admet-837	474	3	braunschweig	braunschweig	NOUN
admet-837	474	4	,	,	PUNCT
admet-837	474	5	braunschweig	braunschweig	NOUN
admet-837	474	6	,	,	PUNCT
admet-837	474	7	germany	germany	PROPN
admet-837	474	8	(	(	PUNCT
admet-837	474	9	2018	2018	NUM
admet-837	474	10	)	)	PUNCT
admet-837	474	11	.	.	PUNCT
admet-837	475	1	[	[	X
admet-837	475	2	35	35	NUM
admet-837	475	3	]	]	X
admet-837	475	4	w.	w.	PROPN
admet-837	475	5	l.	l.	PROPN
admet-837	475	6	jorgensen	jorgensen	PROPN
admet-837	475	7	,	,	PUNCT
admet-837	475	8	j.	j.	PROPN
admet-837	475	9	chandrasekhar	chandrasekhar	PROPN
admet-837	475	10	,	,	PUNCT
admet-837	475	11	j.	j.	PROPN
admet-837	475	12	d.	d.	PROPN
admet-837	475	13	madura	madura	PROPN
admet-837	475	14	,	,	PUNCT
admet-837	475	15	r.	r.	PROPN
admet-837	475	16	w.	w.	PROPN
admet-837	475	17	impey	impey	PROPN
admet-837	475	18	,	,	PUNCT
admet-837	475	19	m.	m.	PROPN
admet-837	475	20	l.	l.	PROPN
admet-837	475	21	klein	klein	PROPN
admet-837	475	22	.	.	PUNCT
admet-837	476	1	comparison	comparison	NOUN
admet-837	476	2	of	of	ADP
admet-837	476	3	simple	simple	ADJ
admet-837	476	4	potential	potential	ADJ
admet-837	476	5	functions	function	NOUN
admet-837	476	6	for	for	ADP
admet-837	476	7	simulating	simulate	VERB
admet-837	476	8	liquid	liquid	ADJ
admet-837	476	9	water	water	NOUN
admet-837	476	10	.	.	PUNCT
admet-837	477	1	j.	j.	PROPN
admet-837	477	2	chem	chem	PROPN
admet-837	477	3	.	.	PUNCT
admet-837	478	1	phys	phy	NOUN
admet-837	478	2	.	.	PUNCT
admet-837	479	1	79	79	NUM
admet-837	479	2	no	no	NOUN
admet-837	479	3	.	.	NOUN
admet-837	479	4	2	2	NUM
admet-837	479	5	(	(	PUNCT
admet-837	479	6	1983	1983	NUM
admet-837	479	7	)	)	PUNCT
admet-837	479	8	926–926	926–926	NUM
admet-837	479	9	.	.	PUNCT
admet-837	480	1	[	[	X
admet-837	480	2	36	36	NUM
admet-837	480	3	]	]	X
admet-837	480	4	j.	j.	PROPN
admet-837	480	5	l.	l.	PROPN
admet-837	480	6	f.	f.	PROPN
admet-837	480	7	abascal	abascal	PROPN
admet-837	480	8	,	,	PUNCT
admet-837	480	9	c.	c.	PROPN
admet-837	480	10	vega	vega	PROPN
admet-837	480	11	.	.	PUNCT
admet-837	481	1	a	a	DET
admet-837	481	2	general	general	ADJ
admet-837	481	3	purpose	purpose	NOUN
admet-837	481	4	model	model	NOUN
admet-837	481	5	for	for	ADP
admet-837	481	6	the	the	DET
admet-837	481	7	condensed	condense	VERB
admet-837	481	8	phases	phase	NOUN
admet-837	481	9	of	of	ADP
admet-837	481	10	water	water	NOUN
admet-837	481	11	.	.	PUNCT
admet-837	482	1	j.	j.	PROPN
admet-837	482	2	chem	chem	PROPN
admet-837	482	3	.	.	PUNCT
admet-837	483	1	phys	phy	NOUN
admet-837	483	2	.	.	PUNCT
admet-837	484	1	123	123	NUM
admet-837	484	2	no	no	NOUN
admet-837	484	3	.	.	NOUN
admet-837	484	4	23	23	NUM
admet-837	484	5	(	(	PUNCT
admet-837	484	6	2005	2005	NUM
admet-837	484	7	)	)	PUNCT
admet-837	484	8	234505–234505	234505–234505	NUM
admet-837	484	9	.	.	PUNCT
admet-837	485	1	[	[	X
admet-837	485	2	37	37	NUM
admet-837	485	3	]	]	PUNCT
admet-837	485	4	j.	j.	PROPN
admet-837	485	5	wang	wang	PROPN
admet-837	485	6	,	,	PUNCT
admet-837	485	7	w.	w.	PROPN
admet-837	485	8	wang	wang	PROPN
admet-837	485	9	,	,	PUNCT
admet-837	485	10	p.	p.	NOUN
admet-837	485	11	a.	a.	NOUN
admet-837	485	12	kollman	kollman	PROPN
admet-837	485	13	,	,	PUNCT
admet-837	485	14	d.	d.	PROPN
admet-837	485	15	a.	a.	NOUN
admet-837	485	16	case	case	NOUN
admet-837	485	17	.	.	PUNCT
admet-837	486	1	antechamber	antechamber	NOUN
admet-837	486	2	:	:	PUNCT
admet-837	486	3	an	an	DET
admet-837	486	4	accessory	accessory	ADJ
admet-837	486	5	software	software	NOUN
admet-837	486	6	package	package	NOUN
admet-837	486	7	for	for	ADP
admet-837	486	8	molecular	molecular	ADJ
admet-837	486	9	mechanical	mechanical	ADJ
admet-837	486	10	calculations	calculation	NOUN
admet-837	486	11	.	.	PUNCT
admet-837	487	1	j.	j.	PROPN
admet-837	487	2	am	am	PROPN
admet-837	487	3	.	.	PUNCT
admet-837	488	1	chem	chem	NOUN
admet-837	488	2	.	.	PUNCT
admet-837	489	1	soc	soc	NOUN
admet-837	489	2	222	222	NUM
admet-837	489	3	(	(	PUNCT
admet-837	489	4	2001	2001	NUM
admet-837	489	5	)	)	PUNCT
admet-837	490	1	u403	u403	PROPN
admet-837	490	2	.	.	PUNCT
admet-837	491	1	[	[	X
admet-837	491	2	38	38	NUM
admet-837	491	3	]	]	PUNCT
admet-837	491	4	d.	d.	PROPN
admet-837	491	5	a.	a.	NOUN
admet-837	491	6	case	case	NOUN
admet-837	491	7	,	,	PUNCT
admet-837	491	8	j.	j.	PROPN
admet-837	491	9	t.	t.	PROPN
admet-837	491	10	berryman	berryman	PROPN
admet-837	491	11	,	,	PUNCT
admet-837	491	12	r.	r.	PROPN
admet-837	491	13	m.	m.	PROPN
admet-837	491	14	betz	betz	PROPN
admet-837	491	15	,	,	PUNCT
admet-837	491	16	d.	d.	PROPN
admet-837	491	17	s.	s.	PROPN
admet-837	491	18	cerutti	cerutti	PROPN
admet-837	491	19	,	,	PUNCT
admet-837	491	20	cheatham	cheatham	PROPN
admet-837	491	21	,	,	PUNCT
admet-837	491	22	t.	t.	PROPN
admet-837	491	23	e.	e.	PROPN
admet-837	491	24	,	,	PUNCT
admet-837	491	25	iii	iii	PROPN
admet-837	491	26	,	,	PUNCT
admet-837	491	27	t.	t.	PROPN
admet-837	491	28	a.	a.	PROPN
admet-837	491	29	darden	darden	PROPN
admet-837	491	30	,	,	PUNCT
admet-837	491	31	r.	r.	PROPN
admet-837	491	32	e.	e.	PROPN
admet-837	491	33	duke	duke	PROPN
admet-837	491	34	,	,	PUNCT
admet-837	491	35	t.	t.	PROPN
admet-837	491	36	j.	j.	PROPN
admet-837	491	37	giese	giese	PROPN
admet-837	491	38	,	,	PUNCT
admet-837	491	39	h.	h.	PROPN
admet-837	491	40	gohlke	gohlke	PROPN
admet-837	491	41	,	,	PUNCT
admet-837	491	42	a.	a.	PROPN
admet-837	491	43	w.	w.	PROPN
admet-837	491	44	gotz	gotz	PROPN
admet-837	491	45	,	,	PUNCT
admet-837	491	46	n.	n.	PROPN
admet-837	491	47	homeyer	homeyer	PROPN
admet-837	491	48	,	,	PUNCT
admet-837	491	49	s.	s.	PROPN
admet-837	491	50	izadi	izadi	PROPN
admet-837	491	51	,	,	PUNCT
admet-837	491	52	p.	p.	NOUN
admet-837	491	53	a.	a.	PROPN
admet-837	491	54	janowski	janowski	PROPN
admet-837	491	55	,	,	PUNCT
admet-837	491	56	j.	j.	PROPN
admet-837	491	57	w.	w.	PROPN
admet-837	491	58	kaus	kaus	PROPN
admet-837	491	59	,	,	PUNCT
admet-837	491	60	a.	a.	PROPN
admet-837	491	61	kovalenko	kovalenko	PROPN
admet-837	491	62	,	,	PUNCT
admet-837	491	63	t.	t.	PROPN
admet-837	491	64	lee	lee	PROPN
admet-837	491	65	,	,	PUNCT
admet-837	491	66	s.	s.	PROPN
admet-837	491	67	admet	admet	PROPN
admet-837	491	68	&	&	CCONJ
admet-837	491	69	dmpk	dmpk	PROPN
admet-837	491	70	8(3	8(3	NUM
admet-837	491	71	)	)	PUNCT
admet-837	491	72	(	(	PUNCT
admet-837	491	73	2020	2020	NUM
admet-837	491	74	)	)	PUNCT
admet-837	491	75	274	274	NUM
admet-837	491	76	-	-	SYM
admet-837	491	77	296	296	NUM
admet-837	491	78	gaff	gaff	NOUN
admet-837	491	79	/	/	SYM
admet-837	491	80	ipolq	ipolq	NOUN
admet-837	491	81	-	-	PUNCT
admet-837	491	82	mod+lj	mod+lj	NOUN
admet-837	491	83	-	-	NOUN
admet-837	491	84	fit	fit	ADJ
admet-837	491	85	for	for	ADP
admet-837	491	86	solvation	solvation	NOUN
admet-837	491	87	free	free	ADJ
admet-837	491	88	energy	energy	NOUN
admet-837	491	89	predictions	prediction	NOUN
admet-837	491	90	doi	doi	NOUN
admet-837	491	91	:	:	PUNCT
admet-837	491	92	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	491	93	291	291	NUM
admet-837	491	94	le	le	X
admet-837	491	95	grand	grand	NOUN
admet-837	491	96	,	,	PUNCT
admet-837	491	97	p.	p.	PROPN
admet-837	491	98	li	li	PROPN
admet-837	491	99	,	,	PUNCT
admet-837	491	100	t.	t.	PROPN
admet-837	491	101	luchko	luchko	PROPN
admet-837	491	102	,	,	PUNCT
admet-837	491	103	r.	r.	PROPN
admet-837	491	104	luo	luo	PROPN
admet-837	491	105	,	,	PUNCT
admet-837	491	106	b.	b.	PROPN
admet-837	491	107	d.	d.	PROPN
admet-837	491	108	madej	madej	PROPN
admet-837	491	109	,	,	PUNCT
admet-837	491	110	k.	k.	PROPN
admet-837	491	111	m.	m.	PROPN
admet-837	491	112	merz	merz	PROPN
admet-837	491	113	,	,	PUNCT
admet-837	491	114	g.	g.	PROPN
admet-837	491	115	monard	monard	PROPN
admet-837	491	116	,	,	PUNCT
admet-837	491	117	h.	h.	PROPN
admet-837	491	118	needham	needham	PROPN
admet-837	491	119	,	,	PUNCT
admet-837	491	120	h.	h.	PROPN
admet-837	491	121	nguyen	nguyen	PROPN
admet-837	491	122	,	,	PUNCT
admet-837	491	123	h.	h.	PROPN
admet-837	491	124	t.	t.	PROPN
admet-837	491	125	nguyen	nguyen	PROPN
admet-837	491	126	,	,	PUNCT
admet-837	491	127	i.	i.	PROPN
admet-837	491	128	omelyan	omelyan	PROPN
admet-837	491	129	,	,	PUNCT
admet-837	491	130	a.	a.	NOUN
admet-837	491	131	onufriev	onufriev	PROPN
admet-837	491	132	,	,	PUNCT
admet-837	491	133	d.	d.	PROPN
admet-837	491	134	r.	r.	PROPN
admet-837	491	135	roe	roe	PROPN
admet-837	491	136	,	,	PUNCT
admet-837	491	137	a.	a.	PROPN
admet-837	491	138	e.	e.	PROPN
admet-837	491	139	roitberg	roitberg	PROPN
admet-837	491	140	,	,	PUNCT
admet-837	491	141	r.	r.	PROPN
admet-837	491	142	salomon	salomon	PROPN
admet-837	491	143	-	-	PUNCT
admet-837	491	144	ferrer	ferrer	PROPN
admet-837	491	145	,	,	PUNCT
admet-837	491	146	c.	c.	PROPN
admet-837	491	147	simmerling	simmerling	PROPN
admet-837	491	148	,	,	PUNCT
admet-837	491	149	w.	w.	PROPN
admet-837	491	150	smith	smith	PROPN
admet-837	491	151	,	,	PUNCT
admet-837	491	152	j.	j.	PROPN
admet-837	491	153	swails	swails	PROPN
admet-837	491	154	,	,	PUNCT
admet-837	491	155	r.	r.	PROPN
admet-837	491	156	c.	c.	PROPN
admet-837	491	157	walker	walker	PROPN
admet-837	491	158	,	,	PUNCT
admet-837	491	159	j.	j.	PROPN
admet-837	491	160	wang	wang	PROPN
admet-837	491	161	,	,	PUNCT
admet-837	491	162	r.	r.	PROPN
admet-837	491	163	m.	m.	PROPN
admet-837	491	164	wolf	wolf	PROPN
admet-837	491	165	,	,	PUNCT
admet-837	491	166	x.	x.	PROPN
admet-837	491	167	wu	wu	PROPN
admet-837	491	168	,	,	PUNCT
admet-837	491	169	d.	d.	PROPN
admet-837	491	170	m.	m.	PROPN
admet-837	491	171	york	york	PROPN
admet-837	491	172	,	,	PUNCT
admet-837	491	173	p.	p.	NOUN
admet-837	491	174	a.	a.	NOUN
admet-837	491	175	kollman	kollman	PROPN
admet-837	491	176	.	.	PUNCT
admet-837	492	1	amber	amber	PROPN
admet-837	492	2	,	,	PUNCT
admet-837	492	3	university	university	PROPN
admet-837	492	4	of	of	ADP
admet-837	492	5	california	california	PROPN
admet-837	492	6	:	:	PUNCT
admet-837	492	7	san	san	PROPN
admet-837	492	8	francisco	francisco	PROPN
admet-837	492	9	,	,	PUNCT
admet-837	492	10	ca	ca	PROPN
admet-837	492	11	2015	2015	NUM
admet-837	492	12	.	.	PUNCT
admet-837	493	1	[	[	X
admet-837	493	2	39	39	NUM
admet-837	493	3	]	]	PUNCT
admet-837	493	4	m.	m.	NOUN
admet-837	493	5	j.	j.	PROPN
admet-837	493	6	abraham	abraham	PROPN
admet-837	493	7	,	,	PUNCT
admet-837	493	8	t.	t.	PROPN
admet-837	493	9	murtola	murtola	PROPN
admet-837	493	10	,	,	PUNCT
admet-837	493	11	r.	r.	PROPN
admet-837	493	12	schulz	schulz	PROPN
admet-837	493	13	,	,	PUNCT
admet-837	493	14	s.	s.	PROPN
admet-837	493	15	páll	páll	PROPN
admet-837	493	16	,	,	PUNCT
admet-837	493	17	j.	j.	PROPN
admet-837	493	18	c.	c.	PROPN
admet-837	493	19	smith	smith	PROPN
admet-837	493	20	,	,	PUNCT
admet-837	493	21	b.	b.	PROPN
admet-837	493	22	hess	hess	PROPN
admet-837	493	23	,	,	PUNCT
admet-837	493	24	e.	e.	PROPN
admet-837	493	25	lindahl	lindahl	PROPN
admet-837	493	26	.	.	PUNCT
admet-837	494	1	gromacs	gromacs	PROPN
admet-837	494	2	.	.	PUNCT
admet-837	495	1	softwarex	softwarex	PROPN
admet-837	495	2	1	1	NUM
admet-837	495	3	-	-	SYM
admet-837	495	4	2	2	NUM
admet-837	495	5	(	(	PUNCT
admet-837	495	6	2015	2015	NUM
admet-837	495	7	)	)	PUNCT
admet-837	495	8	19–25	19–25	NUM
admet-837	495	9	.	.	PUNCT
admet-837	496	1	[	[	X
admet-837	496	2	40	40	NUM
admet-837	496	3	]	]	PUNCT
admet-837	496	4	h.	h.	PROPN
admet-837	496	5	j.	j.	PROPN
admet-837	496	6	c.	c.	PROPN
admet-837	496	7	berendsen	berendsen	PROPN
admet-837	496	8	,	,	PUNCT
admet-837	496	9	d.	d.	PROPN
admet-837	496	10	van	van	PROPN
admet-837	496	11	der	der	PROPN
admet-837	496	12	spoel	spoel	PROPN
admet-837	496	13	,	,	PUNCT
admet-837	496	14	r.	r.	PROPN
admet-837	496	15	van	van	PROPN
admet-837	496	16	drunen	drunen	PROPN
admet-837	496	17	.	.	PUNCT
admet-837	497	1	gromacs	gromacs	PROPN
admet-837	497	2	a	a	DET
admet-837	497	3	message	message	NOUN
admet-837	497	4	-	-	PUNCT
admet-837	497	5	passing	pass	VERB
admet-837	497	6	parallel	parallel	ADJ
admet-837	497	7	molecular	molecular	ADJ
admet-837	497	8	-dynamics	-dynamic	NOUN
admet-837	497	9	implementation	implementation	NOUN
admet-837	497	10	.	.	PUNCT
admet-837	498	1	comput	comput	NOUN
admet-837	498	2	.	.	PUNCT
admet-837	499	1	phys	phy	NOUN
admet-837	499	2	.	.	PUNCT
admet-837	500	1	91	91	NUM
admet-837	500	2	1	1	NUM
admet-837	500	3	-	-	SYM
admet-837	500	4	3	3	NUM
admet-837	500	5	(	(	PUNCT
admet-837	500	6	1995	1995	NUM
admet-837	500	7	)	)	PUNCT
admet-837	500	8	43–56	43–56	NOUN
admet-837	500	9	.	.	PUNCT
admet-837	501	1	[	[	X
admet-837	501	2	41	41	NUM
admet-837	501	3	]	]	PUNCT
admet-837	501	4	b.	b.	PROPN
admet-837	501	5	hess	hess	PROPN
admet-837	501	6	,	,	PUNCT
admet-837	501	7	c.	c.	PROPN
admet-837	501	8	kutzner	kutzner	PROPN
admet-837	501	9	,	,	PUNCT
admet-837	501	10	d.	d.	PROPN
admet-837	501	11	van	van	PROPN
admet-837	501	12	der	der	PROPN
admet-837	501	13	spoel	spoel	PROPN
admet-837	501	14	,	,	PUNCT
admet-837	501	15	e.	e.	PROPN
admet-837	501	16	lindahl	lindahl	PROPN
admet-837	501	17	.	.	PUNCT
admet-837	501	18	gromacs	gromacs	PROPN
admet-837	501	19	4	4	NUM
admet-837	501	20	:	:	PUNCT
admet-837	501	21	algorithms	algorithm	NOUN
admet-837	501	22	for	for	ADP
admet-837	501	23	highly	highly	ADV
admet-837	501	24	efficient	efficient	ADJ
admet-837	501	25	,	,	PUNCT
admet-837	501	26	loadbalanced	loadbalance	VERB
admet-837	501	27	,	,	PUNCT
admet-837	501	28	and	and	CCONJ
admet-837	501	29	scalable	scalable	ADJ
admet-837	501	30	molecular	molecular	ADJ
admet-837	501	31	simulation	simulation	NOUN
admet-837	501	32	.	.	PUNCT
admet-837	502	1	j.	j.	PROPN
admet-837	502	2	chem	chem	PROPN
admet-837	502	3	.	.	PUNCT
admet-837	503	1	theory	theory	NOUN
admet-837	503	2	comput	comput	NOUN
admet-837	503	3	.	.	PUNCT
admet-837	504	1	4	4	NUM
admet-837	504	2	no	no	NOUN
admet-837	504	3	.	.	NOUN
admet-837	504	4	3	3	NUM
admet-837	504	5	(	(	PUNCT
admet-837	504	6	2008	2008	NUM
admet-837	504	7	)	)	PUNCT
admet-837	504	8	435–447	435–447	NUM
admet-837	504	9	.	.	PUNCT
admet-837	505	1	[	[	X
admet-837	505	2	42	42	NUM
admet-837	505	3	]	]	X
admet-837	505	4	e.	e.	PROPN
admet-837	505	5	lindahl	lindahl	PROPN
admet-837	505	6	,	,	PUNCT
admet-837	505	7	b.	b.	PROPN
admet-837	505	8	hess	hess	PROPN
admet-837	505	9	,	,	PUNCT
admet-837	505	10	d.	d.	PROPN
admet-837	505	11	van	van	PROPN
admet-837	505	12	der	der	PROPN
admet-837	505	13	spoel	spoel	PROPN
admet-837	505	14	.	.	PUNCT
admet-837	506	1	gromacs	gromacs	PROPN
admet-837	506	2	3.0	3.0	NUM
admet-837	506	3	.	.	PUNCT
admet-837	507	1	j.	j.	PROPN
admet-837	507	2	mol	mol	PROPN
admet-837	507	3	.	.	PROPN
admet-837	507	4	model	model	PROPN
admet-837	507	5	.	.	PUNCT
admet-837	508	1	7	7	NUM
admet-837	508	2	no	no	NOUN
admet-837	508	3	.	.	NOUN
admet-837	508	4	8	8	NUM
admet-837	508	5	(	(	PUNCT
admet-837	508	6	2001	2001	NUM
admet-837	508	7	)	)	PUNCT
admet-837	509	1	306–317	306–317	NUM
admet-837	509	2	.	.	PUNCT
admet-837	510	1	[	[	X
admet-837	510	2	43	43	NUM
admet-837	510	3	]	]	X
admet-837	510	4	s.	s.	PROPN
admet-837	510	5	páll	páll	PROPN
admet-837	510	6	,	,	PUNCT
admet-837	510	7	m.	m.	PROPN
admet-837	510	8	j.	j.	PROPN
admet-837	510	9	abraham	abraham	PROPN
admet-837	510	10	,	,	PUNCT
admet-837	510	11	c.	c.	PROPN
admet-837	510	12	kutzner	kutzner	PROPN
admet-837	510	13	,	,	PUNCT
admet-837	510	14	b.	b.	PROPN
admet-837	510	15	hess	hess	PROPN
admet-837	510	16	,	,	PUNCT
admet-837	510	17	e.	e.	PROPN
admet-837	510	18	lindahl	lindahl	PROPN
admet-837	510	19	.	.	PUNCT
admet-837	511	1	tackling	tackle	VERB
admet-837	511	2	exascale	exascale	NOUN
admet-837	511	3	software	software	NOUN
admet-837	511	4	challenges	challenge	NOUN
admet-837	511	5	in	in	ADP
admet-837	511	6	molecular	molecular	ADJ
admet-837	511	7	dynamics	dynamic	NOUN
admet-837	511	8	simulations	simulation	NOUN
admet-837	511	9	with	with	ADP
admet-837	511	10	gromacs	gromac	NOUN
admet-837	511	11	in	in	ADP
admet-837	511	12	solving	solve	VERB
admet-837	511	13	software	software	NOUN
admet-837	511	14	challenges	challenge	NOUN
admet-837	511	15	for	for	ADP
admet-837	511	16	exascale	exascale	NOUN
admet-837	511	17	,	,	PUNCT
admet-837	511	18	s.	s.	PROPN
admet-837	511	19	markidis	markidis	PROPN
admet-837	511	20	and	and	CCONJ
admet-837	511	21	e.	e.	PROPN
admet-837	511	22	laure	laure	PROPN
admet-837	511	23	,	,	PUNCT
admet-837	511	24	eds	eds	PROPN
admet-837	511	25	.	.	PROPN
admet-837	511	26	,	,	PUNCT
admet-837	511	27	vol	vol	NOUN
admet-837	511	28	.	.	NOUN
admet-837	511	29	8759	8759	NUM
admet-837	511	30	,	,	PUNCT
admet-837	511	31	springer	springer	NOUN
admet-837	511	32	international	international	ADJ
admet-837	511	33	publishing	publishing	NOUN
admet-837	511	34	,	,	PUNCT
admet-837	511	35	cham	cham	PROPN
admet-837	511	36	2015	2015	NUM
admet-837	511	37	3–27	3–27	NOUN
admet-837	511	38	.	.	PUNCT
admet-837	512	1	[	[	X
admet-837	512	2	44	44	NUM
admet-837	512	3	]	]	PUNCT
admet-837	512	4	s.	s.	PROPN
admet-837	512	5	pronk	pronk	PROPN
admet-837	512	6	,	,	PUNCT
admet-837	512	7	s.	s.	PROPN
admet-837	512	8	páll	páll	PROPN
admet-837	512	9	,	,	PUNCT
admet-837	512	10	r.	r.	PROPN
admet-837	512	11	schulz	schulz	PROPN
admet-837	512	12	,	,	PUNCT
admet-837	512	13	p.	p.	NOUN
admet-837	512	14	larsson	larsson	PROPN
admet-837	512	15	,	,	PUNCT
admet-837	512	16	p.	p.	PROPN
admet-837	512	17	bjelkmar	bjelkmar	PROPN
admet-837	512	18	,	,	PUNCT
admet-837	512	19	r.	r.	PROPN
admet-837	512	20	apostolov	apostolov	PROPN
admet-837	512	21	,	,	PUNCT
admet-837	512	22	m.	m.	NOUN
admet-837	512	23	r.	r.	NOUN
admet-837	512	24	shirts	shirts	PROPN
admet-837	512	25	,	,	PUNCT
admet-837	512	26	j.	j.	PROPN
admet-837	512	27	c.	c.	PROPN
admet-837	512	28	smith	smith	PROPN
admet-837	512	29	,	,	PUNCT
admet-837	512	30	p.	p.	PROPN
admet-837	512	31	m.	m.	PROPN
admet-837	512	32	kasson	kasson	PROPN
admet-837	512	33	,	,	PUNCT
admet-837	512	34	d.	d.	PROPN
admet-837	512	35	van	van	PROPN
admet-837	512	36	der	der	PROPN
admet-837	512	37	spoel	spoel	PROPN
admet-837	512	38	,	,	PUNCT
admet-837	512	39	b.	b.	PROPN
admet-837	512	40	hess	hess	PROPN
admet-837	512	41	,	,	PUNCT
admet-837	512	42	e.	e.	PROPN
admet-837	512	43	lindahl	lindahl	PROPN
admet-837	512	44	.	.	PUNCT
admet-837	513	1	gromacs	gromacs	PROPN
admet-837	513	2	4.5	4.5	NUM
admet-837	513	3	:	:	PUNCT
admet-837	513	4	a	a	DET
admet-837	513	5	high	high	ADJ
admet-837	513	6	-	-	PUNCT
admet-837	513	7	throughput	throughput	NOUN
admet-837	513	8	and	and	CCONJ
admet-837	513	9	highly	highly	ADV
admet-837	513	10	parallel	parallel	ADJ
admet-837	513	11	open	open	ADJ
admet-837	513	12	source	source	NOUN
admet-837	513	13	molecular	molecular	ADJ
admet-837	513	14	simulation	simulation	NOUN
admet-837	513	15	toolkit	toolkit	NOUN
admet-837	513	16	.	.	PUNCT
admet-837	514	1	bioinformatics	bioinformatic	NOUN
admet-837	514	2	29	29	NUM
admet-837	514	3	no	no	NOUN
admet-837	514	4	.	.	NOUN
admet-837	514	5	7	7	NUM
admet-837	514	6	(	(	PUNCT
admet-837	514	7	2013	2013	NUM
admet-837	514	8	)	)	PUNCT
admet-837	514	9	845–854	845–854	NUM
admet-837	514	10	.	.	PUNCT
admet-837	515	1	[	[	X
admet-837	515	2	45	45	NUM
admet-837	515	3	]	]	X
admet-837	515	4	d.	d.	PROPN
admet-837	515	5	van	van	PROPN
admet-837	515	6	der	der	PROPN
admet-837	515	7	spoel	spoel	PROPN
admet-837	515	8	,	,	PUNCT
admet-837	515	9	e.	e.	PROPN
admet-837	515	10	lindahl	lindahl	PROPN
admet-837	515	11	,	,	PUNCT
admet-837	515	12	b.	b.	PROPN
admet-837	515	13	hess	hess	PROPN
admet-837	515	14	,	,	PUNCT
admet-837	515	15	g.	g.	PROPN
admet-837	515	16	groenhof	groenhof	PROPN
admet-837	515	17	,	,	PUNCT
admet-837	515	18	a.	a.	PROPN
admet-837	515	19	e.	e.	PROPN
admet-837	515	20	mark	mark	PROPN
admet-837	515	21	,	,	PUNCT
admet-837	515	22	berendsen	berendsen	PROPN
admet-837	515	23	,	,	PUNCT
admet-837	515	24	herman	herman	PROPN
admet-837	515	25	j.	j.	PROPN
admet-837	515	26	c.	c.	PROPN
admet-837	515	27	gromacs	gromacs	PROPN
admet-837	515	28	:	:	PUNCT
admet-837	515	29	fast	fast	ADJ
admet-837	515	30	,	,	PUNCT
admet-837	515	31	flexible	flexible	ADJ
admet-837	515	32	,	,	PUNCT
admet-837	515	33	and	and	CCONJ
admet-837	515	34	free	free	ADJ
admet-837	515	35	.	.	PUNCT
admet-837	516	1	j.	j.	PROPN
admet-837	516	2	comput	comput	PROPN
admet-837	516	3	.	.	PUNCT
admet-837	517	1	chem	chem	NOUN
admet-837	517	2	.	.	PUNCT
admet-837	518	1	26	26	NUM
admet-837	518	2	no	no	NOUN
admet-837	518	3	.	.	PROPN
admet-837	519	1	16	16	NUM
admet-837	519	2	(	(	PUNCT
admet-837	519	3	2005	2005	NUM
admet-837	519	4	)	)	PUNCT
admet-837	519	5	1701–1718	1701–1718	NUM
admet-837	519	6	.	.	PUNCT
admet-837	520	1	[	[	X
admet-837	520	2	46	46	NUM
admet-837	520	3	]	]	PUNCT
admet-837	520	4	a.	a.	PROPN
admet-837	520	5	w.	w.	PROPN
admet-837	520	6	sousa	sousa	PROPN
admet-837	520	7	da	da	PROPN
admet-837	520	8	silva	silva	PROPN
admet-837	520	9	,	,	PUNCT
admet-837	520	10	w.	w.	PROPN
admet-837	520	11	f.	f.	PROPN
admet-837	520	12	vranken	vranken	PROPN
admet-837	520	13	.	.	PUNCT
admet-837	521	1	acpype	acpype	ADJ
admet-837	521	2	antechamber	antechamber	NOUN
admet-837	521	3	python	python	NOUN
admet-837	521	4	parser	parser	NOUN
admet-837	521	5	interface	interface	NOUN
admet-837	521	6	.	.	PUNCT
admet-837	522	1	bmc	bmc	PROPN
admet-837	522	2	research	research	NOUN
admet-837	522	3	notes	note	VERB
admet-837	522	4	5	5	NUM
admet-837	522	5	(	(	PUNCT
admet-837	522	6	2012	2012	NUM
admet-837	522	7	)	)	PUNCT
admet-837	522	8	367–367	367–367	NUM
admet-837	522	9	.	.	PUNCT
admet-837	523	1	[	[	X
admet-837	523	2	47	47	NUM
admet-837	523	3	]	]	PUNCT
admet-837	523	4	m.	m.	NOUN
admet-837	523	5	j.	j.	PROPN
admet-837	523	6	frisch	frisch	PROPN
admet-837	523	7	,	,	PUNCT
admet-837	523	8	g.	g.	PROPN
admet-837	523	9	w.	w.	PROPN
admet-837	523	10	trucks	trucks	PROPN
admet-837	523	11	,	,	PUNCT
admet-837	523	12	h.	h.	PROPN
admet-837	523	13	b.	b.	PROPN
admet-837	523	14	schlegel	schlegel	PROPN
admet-837	523	15	,	,	PUNCT
admet-837	523	16	g.	g.	PROPN
admet-837	523	17	e.	e.	PROPN
admet-837	523	18	scuseria	scuseria	PROPN
admet-837	523	19	,	,	PUNCT
admet-837	523	20	m.	m.	NOUN
admet-837	523	21	a.	a.	NOUN
admet-837	523	22	robb	robb	PROPN
admet-837	523	23	,	,	PUNCT
admet-837	523	24	j.	j.	PROPN
admet-837	523	25	r.	r.	PROPN
admet-837	523	26	cheeseman	cheeseman	PROPN
admet-837	523	27	,	,	PUNCT
admet-837	523	28	g.	g.	PROPN
admet-837	523	29	scalmani	scalmani	PROPN
admet-837	523	30	,	,	PUNCT
admet-837	523	31	v.	v.	PROPN
admet-837	523	32	barone	barone	PROPN
admet-837	523	33	,	,	PUNCT
admet-837	523	34	b.	b.	PROPN
admet-837	523	35	mennucci	mennucci	PROPN
admet-837	523	36	,	,	PUNCT
admet-837	523	37	g.	g.	PROPN
admet-837	523	38	a.	a.	PROPN
admet-837	523	39	petersson	petersson	PROPN
admet-837	523	40	,	,	PUNCT
admet-837	523	41	h.	h.	PROPN
admet-837	523	42	nakatsuji	nakatsuji	PROPN
admet-837	523	43	,	,	PUNCT
admet-837	523	44	m.	m.	NOUN
admet-837	523	45	caricato	caricato	PROPN
admet-837	523	46	,	,	PUNCT
admet-837	523	47	x.	x.	PROPN
admet-837	523	48	li	li	PROPN
admet-837	523	49	,	,	PUNCT
admet-837	523	50	h.	h.	PROPN
admet-837	523	51	p.	p.	PROPN
admet-837	523	52	hratchian	hratchian	PROPN
admet-837	523	53	,	,	PUNCT
admet-837	523	54	a.	a.	PROPN
admet-837	523	55	f.	f.	PROPN
admet-837	523	56	izmaylov	izmaylov	PROPN
admet-837	523	57	,	,	PUNCT
admet-837	523	58	j.	j.	PROPN
admet-837	523	59	bloino	bloino	PROPN
admet-837	523	60	,	,	PUNCT
admet-837	523	61	g.	g.	PROPN
admet-837	523	62	zheng	zheng	PROPN
admet-837	523	63	,	,	PUNCT
admet-837	523	64	j.	j.	PROPN
admet-837	523	65	l.	l.	PROPN
admet-837	523	66	sonnenberg	sonnenberg	PROPN
admet-837	523	67	,	,	PUNCT
admet-837	523	68	m.	m.	PROPN
admet-837	523	69	hada	hada	PROPN
admet-837	523	70	,	,	PUNCT
admet-837	523	71	m.	m.	NOUN
admet-837	523	72	ehara	ehara	PROPN
admet-837	523	73	,	,	PUNCT
admet-837	523	74	k.	k.	PROPN
admet-837	523	75	toyota	toyota	PROPN
admet-837	523	76	,	,	PUNCT
admet-837	523	77	r.	r.	PROPN
admet-837	523	78	fukuda	fukuda	PROPN
admet-837	523	79	,	,	PUNCT
admet-837	523	80	j.	j.	PROPN
admet-837	523	81	hasegawa	hasegawa	PROPN
admet-837	523	82	,	,	PUNCT
admet-837	523	83	m.	m.	PROPN
admet-837	523	84	ishida	ishida	PROPN
admet-837	523	85	,	,	PUNCT
admet-837	523	86	t.	t.	PROPN
admet-837	523	87	nakajima	nakajima	PROPN
admet-837	523	88	,	,	PUNCT
admet-837	523	89	y.	y.	PROPN
admet-837	523	90	honda	honda	PROPN
admet-837	523	91	,	,	PUNCT
admet-837	523	92	o.	o.	PROPN
admet-837	523	93	kitao	kitao	PROPN
admet-837	523	94	,	,	PUNCT
admet-837	523	95	h.	h.	PROPN
admet-837	523	96	nakai	nakai	PROPN
admet-837	523	97	,	,	PUNCT
admet-837	523	98	t.	t.	PROPN
admet-837	523	99	vreven	vreven	PROPN
admet-837	523	100	,	,	PUNCT
admet-837	523	101	montgomery	montgomery	PROPN
admet-837	523	102	,	,	PUNCT
admet-837	523	103	j.	j.	PROPN
admet-837	523	104	a.	a.	PROPN
admet-837	523	105	,	,	PUNCT
admet-837	523	106	jr	jr	PROPN
admet-837	523	107	.	.	PROPN
admet-837	523	108	,	,	PUNCT
admet-837	523	109	j.	j.	PROPN
admet-837	523	110	e.	e.	PROPN
admet-837	523	111	peralta	peralta	PROPN
admet-837	523	112	,	,	PUNCT
admet-837	523	113	f.	f.	PROPN
admet-837	523	114	ogliaro	ogliaro	PROPN
admet-837	523	115	,	,	PUNCT
admet-837	523	116	m.	m.	NOUN
admet-837	523	117	bearpark	bearpark	PROPN
admet-837	523	118	,	,	PUNCT
admet-837	523	119	j.	j.	PROPN
admet-837	523	120	j.	j.	PROPN
admet-837	523	121	heyd	heyd	PROPN
admet-837	523	122	,	,	PUNCT
admet-837	523	123	e.	e.	PROPN
admet-837	523	124	brothers	brothers	PROPN
admet-837	523	125	,	,	PUNCT
admet-837	523	126	k.	k.	PROPN
admet-837	523	127	n.	n.	PROPN
admet-837	523	128	kudin	kudin	PROPN
admet-837	523	129	,	,	PUNCT
admet-837	523	130	v.	v.	CCONJ
admet-837	523	131	n.	n.	PROPN
admet-837	523	132	staroverov	staroverov	PROPN
admet-837	523	133	,	,	PUNCT
admet-837	523	134	r.	r.	PROPN
admet-837	523	135	kobayashi	kobayashi	PROPN
admet-837	523	136	,	,	PUNCT
admet-837	523	137	j.	j.	PROPN
admet-837	523	138	normand	normand	PROPN
admet-837	523	139	,	,	PUNCT
admet-837	523	140	k.	k.	PROPN
admet-837	523	141	raghavachari	raghavachari	PROPN
admet-837	523	142	,	,	PUNCT
admet-837	523	143	a.	a.	NOUN
admet-837	523	144	rendell	rendell	PROPN
admet-837	523	145	,	,	PUNCT
admet-837	523	146	j.	j.	PROPN
admet-837	523	147	c.	c.	PROPN
admet-837	523	148	burant	burant	PROPN
admet-837	523	149	,	,	PUNCT
admet-837	523	150	s.	s.	PROPN
admet-837	523	151	s.	s.	PROPN
admet-837	523	152	iyengar	iyengar	PROPN
admet-837	523	153	,	,	PUNCT
admet-837	523	154	j.	j.	PROPN
admet-837	523	155	tomasi	tomasi	PROPN
admet-837	523	156	,	,	PUNCT
admet-837	523	157	m.	m.	NOUN
admet-837	523	158	cossi	cossi	PROPN
admet-837	523	159	,	,	PUNCT
admet-837	523	160	n.	n.	PROPN
admet-837	523	161	rega	rega	PROPN
admet-837	523	162	,	,	PUNCT
admet-837	523	163	j.	j.	PROPN
admet-837	523	164	m.	m.	PROPN
admet-837	523	165	millam	millam	PROPN
admet-837	523	166	,	,	PUNCT
admet-837	523	167	m.	m.	NOUN
admet-837	523	168	klene	klene	PROPN
admet-837	523	169	,	,	PUNCT
admet-837	523	170	j.	j.	PROPN
admet-837	523	171	e.	e.	PROPN
admet-837	523	172	knox	knox	PROPN
admet-837	523	173	,	,	PUNCT
admet-837	523	174	j.	j.	PROPN
admet-837	523	175	b.	b.	PROPN
admet-837	523	176	cross	cross	PROPN
admet-837	523	177	,	,	PUNCT
admet-837	523	178	v.	v.	PROPN
admet-837	523	179	bakken	bakken	PROPN
admet-837	523	180	,	,	PUNCT
admet-837	523	181	c.	c.	PROPN
admet-837	523	182	adamo	adamo	PROPN
admet-837	523	183	,	,	PUNCT
admet-837	523	184	j.	j.	PROPN
admet-837	523	185	jaramillo	jaramillo	PROPN
admet-837	523	186	,	,	PUNCT
admet-837	523	187	r.	r.	PROPN
admet-837	523	188	gomperts	gomperts	PROPN
admet-837	523	189	,	,	PUNCT
admet-837	523	190	r.	r.	PROPN
admet-837	523	191	e.	e.	PROPN
admet-837	523	192	stratmann	stratmann	PROPN
admet-837	523	193	,	,	PUNCT
admet-837	523	194	o.	o.	PROPN
admet-837	523	195	yazyev	yazyev	PROPN
admet-837	523	196	,	,	PUNCT
admet-837	523	197	a.	a.	PROPN
admet-837	523	198	j.	j.	PROPN
admet-837	523	199	austin	austin	PROPN
admet-837	523	200	,	,	PUNCT
admet-837	523	201	r.	r.	PROPN
admet-837	523	202	cammi	cammi	PROPN
admet-837	523	203	,	,	PUNCT
admet-837	523	204	c.	c.	PROPN
admet-837	523	205	pomelli	pomelli	PROPN
admet-837	523	206	,	,	PUNCT
admet-837	523	207	j.	j.	PROPN
admet-837	523	208	w.	w.	PROPN
admet-837	523	209	ochterski	ochterski	PROPN
admet-837	523	210	,	,	PUNCT
admet-837	523	211	r.	r.	PROPN
admet-837	523	212	l.	l.	PROPN
admet-837	523	213	martin	martin	PROPN
admet-837	523	214	,	,	PUNCT
admet-837	523	215	k.	k.	PROPN
admet-837	523	216	morokuma	morokuma	PROPN
admet-837	523	217	,	,	PUNCT
admet-837	523	218	v.	v.	ADP
admet-837	523	219	g.	g.	PROPN
admet-837	523	220	zakrzewski	zakrzewski	PROPN
admet-837	523	221	,	,	PUNCT
admet-837	523	222	g.	g.	PROPN
admet-837	523	223	a.	a.	PROPN
admet-837	523	224	voth	voth	PROPN
admet-837	523	225	,	,	PUNCT
admet-837	523	226	p.	p.	PROPN
admet-837	523	227	salvador	salvador	PROPN
admet-837	523	228	,	,	PUNCT
admet-837	523	229	j.	j.	PROPN
admet-837	523	230	j.	j.	PROPN
admet-837	523	231	dannenberg	dannenberg	PROPN
admet-837	523	232	,	,	PUNCT
admet-837	523	233	s.	s.	PROPN
admet-837	523	234	dapprich	dapprich	PROPN
admet-837	523	235	,	,	PUNCT
admet-837	523	236	a.	a.	PROPN
admet-837	523	237	d.	d.	PROPN
admet-837	523	238	daniels	daniels	PROPN
admet-837	523	239	,	,	PUNCT
admet-837	523	240	ö.	ö.	PROPN
admet-837	523	241	farkas	farkas	PROPN
admet-837	523	242	,	,	PUNCT
admet-837	523	243	j.	j.	PROPN
admet-837	523	244	b.	b.	PROPN
admet-837	523	245	foresman	foresman	PROPN
admet-837	523	246	,	,	PUNCT
admet-837	523	247	j.	j.	PROPN
admet-837	523	248	v.	v.	PROPN
admet-837	523	249	ortiz	ortiz	PROPN
admet-837	523	250	,	,	PUNCT
admet-837	523	251	j.	j.	PROPN
admet-837	523	252	cioslowski	cioslowski	PROPN
admet-837	523	253	,	,	PUNCT
admet-837	523	254	d.	d.	PROPN
admet-837	523	255	j.	j.	PROPN
admet-837	523	256	fox	fox	PROPN
admet-837	523	257	.	.	PUNCT
admet-837	524	1	gaussian	gaussian	PROPN
admet-837	524	2	09	09	NUM
admet-837	524	3	,	,	PUNCT
admet-837	524	4	revision	revision	NOUN
admet-837	524	5	a.02	a.02	PROPN
admet-837	524	6	,	,	PUNCT
admet-837	524	7	gaussian	gaussian	PROPN
admet-837	524	8	,	,	PUNCT
admet-837	524	9	inc	inc	PROPN
admet-837	524	10	.	.	PROPN
admet-837	524	11	,	,	PUNCT
admet-837	524	12	wallingford	wallingford	PROPN
admet-837	524	13	ct	ct	NUM
admet-837	524	14	2009	2009	NUM
admet-837	524	15	.	.	PUNCT
admet-837	525	1	[	[	X
admet-837	525	2	48	48	NUM
admet-837	525	3	]	]	PUNCT
admet-837	525	4	r.	r.	PROPN
admet-837	525	5	ditchfield	ditchfield	PROPN
admet-837	525	6	.	.	PUNCT
admet-837	526	1	self	self	NOUN
admet-837	526	2	-	-	PUNCT
admet-837	526	3	consistent	consistent	ADJ
admet-837	526	4	molecular	molecular	ADJ
admet-837	526	5	-	-	PUNCT
admet-837	526	6	orbital	orbital	ADJ
admet-837	526	7	methods	method	NOUN
admet-837	526	8	.	.	PUNCT
admet-837	527	1	ix	ix	INTJ
admet-837	527	2	.	.	PUNCT
admet-837	528	1	an	an	DET
admet-837	528	2	extended	extended	ADJ
admet-837	528	3	gaussian	gaussian	ADJ
admet-837	528	4	-	-	PUNCT
admet-837	528	5	type	type	NOUN
admet-837	528	6	basis	basis	NOUN
admet-837	528	7	for	for	ADP
admet-837	528	8	molecular	molecular	ADJ
admet-837	528	9	-	-	PUNCT
admet-837	528	10	orbital	orbital	ADJ
admet-837	528	11	studies	study	NOUN
admet-837	528	12	of	of	ADP
admet-837	528	13	organic	organic	ADJ
admet-837	528	14	molecules	molecule	NOUN
admet-837	528	15	.	.	PUNCT
admet-837	529	1	j.	j.	PROPN
admet-837	529	2	chem	chem	PROPN
admet-837	529	3	.	.	PUNCT
admet-837	530	1	phys	phy	NOUN
admet-837	530	2	.	.	PUNCT
admet-837	531	1	54	54	NUM
admet-837	531	2	no	no	NOUN
admet-837	531	3	.	.	NOUN
admet-837	531	4	2	2	NUM
admet-837	531	5	(	(	PUNCT
admet-837	531	6	1971	1971	NUM
admet-837	531	7	)	)	PUNCT
admet-837	532	1	724–724	724–724	NUM
admet-837	532	2	.	.	PUNCT
admet-837	533	1	[	[	X
admet-837	533	2	49	49	NUM
admet-837	533	3	]	]	PUNCT
admet-837	533	4	w.	w.	PROPN
admet-837	533	5	j.	j.	PROPN
admet-837	533	6	hehre	hehre	PROPN
admet-837	533	7	.	.	PUNCT
admet-837	534	1	self	self	NOUN
admet-837	534	2	—	—	PUNCT
admet-837	534	3	consistent	consistent	ADJ
admet-837	534	4	molecular	molecular	ADJ
admet-837	534	5	orbital	orbital	ADJ
admet-837	534	6	methods	method	NOUN
admet-837	534	7	.	.	PUNCT
admet-837	535	1	xii	xii	NOUN
admet-837	535	2	.	.	PUNCT
admet-837	536	1	further	further	ADJ
admet-837	536	2	extensions	extension	NOUN
admet-837	536	3	of	of	ADP
admet-837	536	4	gaussian	gaussian	ADJ
admet-837	536	5	—	—	PUNCT
admet-837	536	6	type	type	NOUN
admet-837	536	7	basis	basis	NOUN
admet-837	536	8	sets	set	NOUN
admet-837	536	9	for	for	ADP
admet-837	536	10	use	use	NOUN
admet-837	536	11	in	in	ADP
admet-837	536	12	molecular	molecular	ADJ
admet-837	536	13	orbital	orbital	ADJ
admet-837	536	14	studies	study	NOUN
admet-837	536	15	of	of	ADP
admet-837	536	16	organic	organic	ADJ
admet-837	536	17	molecules	molecule	NOUN
admet-837	536	18	.	.	PUNCT
admet-837	537	1	j.	j.	PROPN
admet-837	537	2	chem	chem	PROPN
admet-837	537	3	.	.	PUNCT
admet-837	538	1	phys	phy	NOUN
admet-837	538	2	.	.	PUNCT
admet-837	539	1	56	56	NUM
admet-837	539	2	no	no	NOUN
admet-837	539	3	.	.	NOUN
admet-837	539	4	5	5	NUM
admet-837	539	5	(	(	PUNCT
admet-837	539	6	1972	1972	NUM
admet-837	539	7	)	)	PUNCT
admet-837	539	8	2257–2257	2257–2257	NOUN
admet-837	539	9	.	.	PUNCT
admet-837	540	1	[	[	X
admet-837	540	2	50	50	NUM
admet-837	540	3	]	]	X
admet-837	540	4	p.c	p.c	PROPN
admet-837	540	5	.	.	PROPN
admet-837	540	6	hariharan	hariharan	PROPN
admet-837	540	7	,	,	PUNCT
admet-837	540	8	j.a	j.a	PROPN
admet-837	540	9	.	.	PROPN
admet-837	540	10	pople	pople	PROPN
admet-837	540	11	.	.	PUNCT
admet-837	541	1	the	the	DET
admet-837	541	2	influence	influence	NOUN
admet-837	541	3	of	of	ADP
admet-837	541	4	polarization	polarization	NOUN
admet-837	541	5	functions	function	NOUN
admet-837	541	6	on	on	ADP
admet-837	541	7	molecular	molecular	ADJ
admet-837	541	8	orbital	orbital	ADJ
admet-837	541	9	hydrogenation	hydrogenation	NOUN
admet-837	541	10	energies	energy	NOUN
admet-837	541	11	.	.	PUNCT
admet-837	542	1	theoret	theoret	ADJ
admet-837	542	2	.	.	PUNCT
admet-837	543	1	chim	chim	PROPN
admet-837	543	2	.	.	PUNCT
admet-837	544	1	acta	acta	PROPN
admet-837	544	2	28	28	NUM
admet-837	545	1	no	no	NOUN
admet-837	545	2	.	.	NOUN
admet-837	545	3	3	3	NUM
admet-837	545	4	(	(	PUNCT
admet-837	545	5	1973	1973	NUM
admet-837	545	6	)	)	PUNCT
admet-837	546	1	213–222	213–222	NUM
admet-837	546	2	.	.	PUNCT
admet-837	547	1	[	[	X
admet-837	547	2	51	51	NUM
admet-837	547	3	]	]	PUNCT
admet-837	547	4	p.	p.	NOUN
admet-837	547	5	c.	c.	PROPN
admet-837	547	6	hariharan	hariharan	PROPN
admet-837	547	7	,	,	PUNCT
admet-837	547	8	j.	j.	PROPN
admet-837	547	9	a.	a.	NOUN
admet-837	547	10	pople	pople	PROPN
admet-837	547	11	.	.	PUNCT
admet-837	548	1	accuracy	accuracy	NOUN
admet-837	548	2	of	of	ADP
admet-837	548	3	ah	ah	INTJ
admet-837	548	4	n	n	PRON
admet-837	548	5	equilibrium	equilibrium	NOUN
admet-837	548	6	geometries	geometry	NOUN
admet-837	548	7	by	by	ADP
admet-837	548	8	single	single	ADJ
admet-837	548	9	determinant	determinant	ADJ
admet-837	548	10	molecular	molecular	ADJ
admet-837	548	11	orbital	orbital	ADJ
admet-837	548	12	theory	theory	NOUN
admet-837	548	13	.	.	PUNCT
admet-837	549	1	molecular	molecular	ADJ
admet-837	549	2	physics	physic	NOUN
admet-837	549	3	27	27	NUM
admet-837	549	4	no	no	NOUN
admet-837	549	5	.	.	NOUN
admet-837	549	6	1	1	NUM
admet-837	549	7	(	(	PUNCT
admet-837	549	8	1974	1974	NUM
admet-837	549	9	)	)	PUNCT
admet-837	549	10	209–214	209–214	NUM
admet-837	549	11	.	.	PUNCT
admet-837	550	1	[	[	X
admet-837	550	2	52	52	NUM
admet-837	550	3	]	]	PUNCT
admet-837	550	4	m.	m.	NOUN
admet-837	550	5	s.	s.	PROPN
admet-837	550	6	gordon	gordon	PROPN
admet-837	550	7	.	.	PUNCT
admet-837	551	1	the	the	DET
admet-837	551	2	isomers	isomer	NOUN
admet-837	551	3	of	of	ADP
admet-837	551	4	silacyclopropane	silacyclopropane	NOUN
admet-837	551	5	.	.	PUNCT
admet-837	552	1	chemical	chemical	PROPN
admet-837	552	2	physics	physics	PROPN
admet-837	552	3	letters	letter	NOUN
admet-837	552	4	76	76	NUM
admet-837	552	5	no	no	INTJ
admet-837	552	6	.	.	NOUN
admet-837	552	7	1	1	NUM
admet-837	552	8	(	(	PUNCT
admet-837	552	9	1980	1980	NUM
admet-837	552	10	)	)	PUNCT
admet-837	553	1	163–168	163–168	NUM
admet-837	553	2	.	.	PUNCT
admet-837	554	1	[	[	X
admet-837	554	2	53	53	NUM
admet-837	554	3	]	]	PUNCT
admet-837	554	4	m.	m.	NOUN
admet-837	554	5	m.	m.	NOUN
admet-837	554	6	francl	francl	PROPN
admet-837	554	7	,	,	PUNCT
admet-837	554	8	w.	w.	PROPN
admet-837	554	9	j.	j.	PROPN
admet-837	554	10	pietro	pietro	PROPN
admet-837	554	11	,	,	PUNCT
admet-837	554	12	w.	w.	PROPN
admet-837	554	13	j.	j.	PROPN
admet-837	554	14	hehre	hehre	PROPN
admet-837	554	15	,	,	PUNCT
admet-837	554	16	j.	j.	PROPN
admet-837	554	17	s.	s.	PROPN
admet-837	554	18	binkley	binkley	PROPN
admet-837	554	19	,	,	PUNCT
admet-837	554	20	m.	m.	NOUN
admet-837	554	21	s.	s.	PROPN
admet-837	554	22	gordon	gordon	PROPN
admet-837	554	23	,	,	PUNCT
admet-837	554	24	d.	d.	PROPN
admet-837	554	25	j.	j.	PROPN
admet-837	554	26	defrees	defrees	PROPN
admet-837	554	27	,	,	PUNCT
admet-837	554	28	j.	j.	PROPN
admet-837	554	29	a.	a.	NOUN
admet-837	554	30	pople	pople	PROPN
admet-837	554	31	.	.	PUNCT
admet-837	555	1	self‐	self‐	PUNCT
admet-837	556	1	consistent	consistent	ADJ
admet-837	556	2	molecular	molecular	ADJ
admet-837	556	3	orbital	orbital	ADJ
admet-837	556	4	methods	method	NOUN
admet-837	556	5	.	.	PUNCT
admet-837	557	1	xxiii	xxiii	PROPN
admet-837	557	2	.	.	PUNCT
admet-837	558	1	a	a	DET
admet-837	558	2	polarization‐type	polarization‐type	NOUN
admet-837	558	3	basis	basis	NOUN
admet-837	558	4	set	set	VERB
admet-837	558	5	for	for	ADP
admet-837	558	6	second‐row	second‐row	NOUN
admet-837	558	7	elements	element	NOUN
admet-837	558	8	.	.	PUNCT
admet-837	559	1	j.	j.	PROPN
admet-837	559	2	chem	chem	PROPN
admet-837	559	3	.	.	PUNCT
admet-837	560	1	phys	phy	NOUN
admet-837	560	2	.	.	PUNCT
admet-837	561	1	77	77	NUM
admet-837	561	2	no	no	NOUN
admet-837	561	3	.	.	NOUN
admet-837	561	4	7	7	NUM
admet-837	561	5	(	(	PUNCT
admet-837	561	6	1982	1982	NUM
admet-837	561	7	)	)	PUNCT
admet-837	561	8	3654–3665	3654–3665	NUM
admet-837	561	9	.	.	PUNCT
admet-837	562	1	[	[	X
admet-837	562	2	54	54	NUM
admet-837	562	3	]	]	PUNCT
admet-837	562	4	r.	r.	PROPN
admet-837	562	5	c.	c.	PROPN
admet-837	562	6	binning	binning	PROPN
admet-837	562	7	,	,	PUNCT
admet-837	562	8	l.	l.	PROPN
admet-837	562	9	a.	a.	PROPN
admet-837	562	10	curtiss	curtiss	PROPN
admet-837	562	11	.	.	PUNCT
admet-837	563	1	compact	compact	ADJ
admet-837	563	2	contracted	contract	VERB
admet-837	563	3	basis	basis	NOUN
admet-837	563	4	sets	set	NOUN
admet-837	563	5	for	for	ADP
admet-837	563	6	third	third	ADJ
admet-837	563	7	-	-	PUNCT
admet-837	563	8	row	row	NOUN
admet-837	563	9	atoms	atom	NOUN
admet-837	563	10	.	.	PUNCT
admet-837	564	1	j.	j.	PROPN
admet-837	564	2	comput	comput	PROPN
admet-837	564	3	.	.	PUNCT
admet-837	565	1	chem	chem	NOUN
admet-837	565	2	.	.	PUNCT
admet-837	566	1	11	11	NUM
admet-837	566	2	no	no	NOUN
admet-837	566	3	.	.	PROPN
admet-837	566	4	10	10	NUM
admet-837	566	5	(	(	PUNCT
admet-837	566	6	1990	1990	NUM
admet-837	566	7	)	)	PUNCT
admet-837	566	8	1206–1216	1206–1216	NUM
admet-837	566	9	.	.	PUNCT
admet-837	567	1	[	[	X
admet-837	567	2	55	55	NUM
admet-837	567	3	]	]	PUNCT
admet-837	567	4	j.-p	j.-p	PROPN
admet-837	567	5	.	.	PUNCT
admet-837	567	6	blaudeau	blaudeau	PROPN
admet-837	567	7	,	,	PUNCT
admet-837	567	8	m.	m.	NOUN
admet-837	567	9	p.	p.	PROPN
admet-837	567	10	mcgrath	mcgrath	PROPN
admet-837	567	11	,	,	PUNCT
admet-837	567	12	l.	l.	PROPN
admet-837	567	13	a.	a.	PROPN
admet-837	567	14	curtiss	curtiss	PROPN
admet-837	567	15	,	,	PUNCT
admet-837	567	16	l.	l.	PROPN
admet-837	567	17	radom	radom	PROPN
admet-837	567	18	.	.	PUNCT
admet-837	568	1	extension	extension	NOUN
admet-837	568	2	of	of	ADP
admet-837	568	3	gaussian-2	gaussian-2	PROPN
admet-837	568	4	(	(	PUNCT
admet-837	568	5	g2	g2	PROPN
admet-837	568	6	)	)	PUNCT
admet-837	568	7	theory	theory	NOUN
admet-837	568	8	to	to	ADP
admet-837	568	9	molecules	molecule	NOUN
admet-837	568	10	containing	contain	VERB
admet-837	568	11	third	third	ADJ
admet-837	568	12	-	-	PUNCT
admet-837	568	13	row	row	NOUN
admet-837	568	14	atoms	atom	NOUN
admet-837	568	15	k	k	PROPN
admet-837	568	16	and	and	CCONJ
admet-837	568	17	ca	ca	PROPN
admet-837	568	18	.	.	PUNCT
admet-837	569	1	j.	j.	PROPN
admet-837	569	2	chem	chem	PROPN
admet-837	569	3	.	.	PUNCT
admet-837	570	1	phys	phy	NOUN
admet-837	570	2	.	.	PUNCT
admet-837	571	1	107	107	NUM
admet-837	571	2	no	no	NOUN
admet-837	571	3	.	.	NOUN
admet-837	571	4	13	13	NUM
admet-837	571	5	(	(	PUNCT
admet-837	571	6	1997	1997	NUM
admet-837	571	7	)	)	PUNCT
admet-837	571	8	5016–5016	5016–5016	NUM
admet-837	571	9	.	.	PUNCT
admet-837	572	1	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	572	2	mecklenfeld	mecklenfeld	PROPN
admet-837	572	3	and	and	CCONJ
admet-837	572	4	raabe	raabe	PROPN
admet-837	572	5	admet	admet	PROPN
admet-837	572	6	&	&	CCONJ
admet-837	572	7	dmpk	dmpk	PROPN
admet-837	572	8	8(3	8(3	NUM
admet-837	572	9	)	)	PUNCT
admet-837	572	10	(	(	PUNCT
admet-837	572	11	2020	2020	NUM
admet-837	572	12	)	)	PUNCT
admet-837	572	13	274	274	NUM
admet-837	572	14	-	-	SYM
admet-837	572	15	296	296	NUM
admet-837	572	16	292	292	NUM
admet-837	572	17	[	[	X
admet-837	572	18	56	56	NUM
admet-837	572	19	]	]	X
admet-837	572	20	v.	v.	ADP
admet-837	572	21	a.	a.	PROPN
admet-837	572	22	rassolov	rassolov	PROPN
admet-837	572	23	,	,	PUNCT
admet-837	572	24	j.	j.	PROPN
admet-837	572	25	a.	a.	NOUN
admet-837	572	26	pople	pople	PROPN
admet-837	572	27	,	,	PUNCT
admet-837	572	28	m.	m.	NOUN
admet-837	572	29	a.	a.	NOUN
admet-837	572	30	ratner	ratner	PROPN
admet-837	572	31	,	,	PUNCT
admet-837	572	32	t.	t.	PROPN
admet-837	572	33	l.	l.	PROPN
admet-837	572	34	windus	windus	PROPN
admet-837	572	35	.	.	PUNCT
admet-837	573	1	6	6	NUM
admet-837	573	2	-	-	SYM
admet-837	573	3	31g∗	31g∗	NUM
admet-837	573	4	basis	basis	NOUN
admet-837	573	5	set	set	VERB
admet-837	573	6	for	for	ADP
admet-837	573	7	atoms	atom	NOUN
admet-837	573	8	k	k	PROPN
admet-837	573	9	through	through	ADP
admet-837	573	10	zn	zn	PROPN
admet-837	573	11	.	.	PUNCT
admet-837	574	1	j.	j.	PROPN
admet-837	574	2	chem	chem	PROPN
admet-837	574	3	.	.	PUNCT
admet-837	575	1	phys	phy	NOUN
admet-837	575	2	.	.	PUNCT
admet-837	576	1	109	109	NUM
admet-837	576	2	no	no	NOUN
admet-837	576	3	.	.	NOUN
admet-837	576	4	4	4	NUM
admet-837	576	5	(	(	PUNCT
admet-837	576	6	1998	1998	NUM
admet-837	576	7	)	)	PUNCT
admet-837	576	8	1223–1223	1223–1223	NUM
admet-837	576	9	.	.	PUNCT
admet-837	577	1	[	[	X
admet-837	577	2	57	57	NUM
admet-837	577	3	]	]	PUNCT
admet-837	577	4	v.	v.	ADP
admet-837	577	5	a.	a.	NOUN
admet-837	577	6	rassolov	rassolov	PROPN
admet-837	577	7	,	,	PUNCT
admet-837	577	8	m.	m.	NOUN
admet-837	577	9	a.	a.	NOUN
admet-837	577	10	ratner	ratner	PROPN
admet-837	577	11	,	,	PUNCT
admet-837	577	12	j.	j.	PROPN
admet-837	577	13	a.	a.	PROPN
admet-837	577	14	pople	pople	PROPN
admet-837	577	15	,	,	PUNCT
admet-837	577	16	p.	p.	PROPN
admet-837	577	17	c.	c.	PROPN
admet-837	577	18	redfern	redfern	PROPN
admet-837	577	19	,	,	PUNCT
admet-837	577	20	l.	l.	PROPN
admet-837	577	21	a.	a.	PROPN
admet-837	577	22	curtiss	curtiss	PROPN
admet-837	577	23	.	.	PUNCT
admet-837	578	1	6	6	NUM
admet-837	578	2	-	-	SYM
admet-837	578	3	31	31	NUM
admet-837	578	4	g	g	NOUN
admet-837	578	5	*	*	NOUN
admet-837	578	6	basis	basis	NOUN
admet-837	578	7	set	set	NOUN
admet-837	578	8	for	for	ADP
admet-837	578	9	third	third	ADJ
admet-837	578	10	-	-	PUNCT
admet-837	578	11	row	row	NOUN
admet-837	578	12	atoms	atom	NOUN
admet-837	578	13	.	.	PUNCT
admet-837	579	1	j.	j.	PROPN
admet-837	579	2	comput	comput	PROPN
admet-837	579	3	.	.	PUNCT
admet-837	580	1	chem	chem	NOUN
admet-837	580	2	.	.	PUNCT
admet-837	581	1	22	22	NUM
admet-837	581	2	no	no	NOUN
admet-837	581	3	.	.	NOUN
admet-837	581	4	9	9	NUM
admet-837	581	5	(	(	PUNCT
admet-837	581	6	2001	2001	NUM
admet-837	581	7	)	)	PUNCT
admet-837	581	8	976–984	976–984	NUM
admet-837	581	9	.	.	PUNCT
admet-837	582	1	[	[	X
admet-837	582	2	58	58	NUM
admet-837	582	3	]	]	X
admet-837	582	4	c.	c.	PROPN
admet-837	582	5	c.	c.	PROPN
admet-837	582	6	j.	j.	PROPN
admet-837	582	7	roothaan	roothaan	PROPN
admet-837	582	8	.	.	PUNCT
admet-837	583	1	new	new	ADJ
admet-837	583	2	developments	development	NOUN
admet-837	583	3	in	in	ADP
admet-837	583	4	molecular	molecular	ADJ
admet-837	583	5	orbital	orbital	ADJ
admet-837	583	6	theory	theory	NOUN
admet-837	583	7	.	.	PUNCT
admet-837	584	1	rev	rev	PROPN
admet-837	584	2	.	.	PROPN
admet-837	585	1	mod	mod	PROPN
admet-837	585	2	.	.	PUNCT
admet-837	586	1	phys	phy	NOUN
admet-837	586	2	.	.	PUNCT
admet-837	587	1	23	23	NUM
admet-837	587	2	no	no	NOUN
admet-837	587	3	.	.	NOUN
admet-837	587	4	2	2	NUM
admet-837	587	5	(	(	PUNCT
admet-837	587	6	1951	1951	NUM
admet-837	587	7	)	)	PUNCT
admet-837	587	8	69–89	69–89	NUM
admet-837	587	9	.	.	PUNCT
admet-837	588	1	[	[	X
admet-837	588	2	59	59	NUM
admet-837	588	3	]	]	PUNCT
admet-837	588	4	a.	a.	NOUN
admet-837	588	5	jakalian	jakalian	PROPN
admet-837	588	6	,	,	PUNCT
admet-837	588	7	b.	b.	PROPN
admet-837	588	8	l.	l.	PROPN
admet-837	588	9	bush	bush	PROPN
admet-837	588	10	,	,	PUNCT
admet-837	588	11	d.	d.	PROPN
admet-837	588	12	b.	b.	PROPN
admet-837	588	13	jack	jack	PROPN
admet-837	588	14	,	,	PUNCT
admet-837	588	15	c.	c.	PROPN
admet-837	588	16	i.	i.	PROPN
admet-837	588	17	bayly	bayly	PROPN
admet-837	588	18	.	.	PUNCT
admet-837	589	1	fast	fast	ADJ
admet-837	589	2	,	,	PUNCT
admet-837	589	3	efficient	efficient	ADJ
admet-837	589	4	generation	generation	NOUN
admet-837	589	5	of	of	ADP
admet-837	589	6	high‐quality	high‐quality	NOUN
admet-837	589	7	atomic	atomic	ADJ
admet-837	589	8	charges	charge	NOUN
admet-837	589	9	.	.	PUNCT
admet-837	590	1	am1‐bcc	am1‐bcc	NOUN
admet-837	590	2	model	model	NOUN
admet-837	590	3	:	:	PUNCT
admet-837	590	4	i.	i.	NOUN
admet-837	590	5	method	method	PROPN
admet-837	590	6	.	.	PUNCT
admet-837	591	1	j.	j.	PROPN
admet-837	591	2	comput	comput	PROPN
admet-837	591	3	.	.	PUNCT
admet-837	592	1	chem	chem	NOUN
admet-837	592	2	.	.	PUNCT
admet-837	593	1	21	21	NUM
admet-837	593	2	no	no	NOUN
admet-837	593	3	.	.	NOUN
admet-837	593	4	2	2	NUM
admet-837	593	5	(	(	PUNCT
admet-837	593	6	2000	2000	NUM
admet-837	593	7	)	)	PUNCT
admet-837	593	8	132–146	132–146	NUM
admet-837	593	9	.	.	PUNCT
admet-837	594	1	[	[	X
admet-837	594	2	60	60	NUM
admet-837	594	3	]	]	PUNCT
admet-837	594	4	a.	a.	NOUN
admet-837	594	5	jakalian	jakalian	PROPN
admet-837	594	6	,	,	PUNCT
admet-837	594	7	d.	d.	PROPN
admet-837	594	8	b.	b.	PROPN
admet-837	594	9	jack	jack	PROPN
admet-837	594	10	,	,	PUNCT
admet-837	594	11	c.	c.	PROPN
admet-837	594	12	i.	i.	PROPN
admet-837	594	13	bayly	bayly	PROPN
admet-837	594	14	.	.	PUNCT
admet-837	595	1	fast	fast	ADJ
admet-837	595	2	,	,	PUNCT
admet-837	595	3	efficient	efficient	ADJ
admet-837	595	4	generation	generation	NOUN
admet-837	595	5	of	of	ADP
admet-837	595	6	high	high	ADJ
admet-837	595	7	-	-	PUNCT
admet-837	595	8	quality	quality	NOUN
admet-837	595	9	atomic	atomic	ADJ
admet-837	595	10	charges	charge	NOUN
admet-837	595	11	.	.	PUNCT
admet-837	596	1	am1	am1	PROPN
admet-837	596	2	-	-	PUNCT
admet-837	596	3	bcc	bcc	PROPN
admet-837	596	4	model	model	PROPN
admet-837	596	5	:	:	PUNCT
admet-837	596	6	ii	ii	PROPN
admet-837	596	7	.	.	PUNCT
admet-837	596	8	parameterization	parameterization	NOUN
admet-837	596	9	and	and	CCONJ
admet-837	596	10	validation	validation	NOUN
admet-837	596	11	.	.	PUNCT
admet-837	597	1	j.	j.	PROPN
admet-837	597	2	comput	comput	PROPN
admet-837	597	3	.	.	PUNCT
admet-837	598	1	chem	chem	NOUN
admet-837	598	2	.	.	PUNCT
admet-837	599	1	23	23	NUM
admet-837	599	2	no	no	NOUN
admet-837	599	3	.	.	NOUN
admet-837	600	1	16	16	NUM
admet-837	600	2	(	(	PUNCT
admet-837	600	3	2002	2002	NUM
admet-837	600	4	)	)	PUNCT
admet-837	600	5	1623–1641	1623–1641	NUM
admet-837	600	6	.	.	PUNCT
admet-837	601	1	[	[	X
admet-837	601	2	61	61	NUM
admet-837	601	3	]	]	PUNCT
admet-837	601	4	t.	t.	PROPN
admet-837	601	5	h.	h.	PROPN
admet-837	601	6	dunning	dunning	NOUN
admet-837	601	7	.	.	PUNCT
admet-837	602	1	gaussian	gaussian	ADJ
admet-837	602	2	basis	basis	NOUN
admet-837	602	3	sets	set	NOUN
admet-837	602	4	for	for	ADP
admet-837	602	5	use	use	NOUN
admet-837	602	6	in	in	ADP
admet-837	602	7	correlated	correlate	VERB
admet-837	602	8	molecular	molecular	ADJ
admet-837	602	9	calculations	calculation	NOUN
admet-837	602	10	.	.	PUNCT
admet-837	603	1	i.	i.	NOUN
admet-837	603	2	the	the	DET
admet-837	603	3	atoms	atom	NOUN
admet-837	603	4	boron	boron	NOUN
admet-837	603	5	through	through	ADP
admet-837	603	6	neon	neon	NOUN
admet-837	603	7	and	and	CCONJ
admet-837	603	8	hydrogen	hydrogen	NOUN
admet-837	603	9	.	.	PUNCT
admet-837	604	1	j.	j.	PROPN
admet-837	604	2	chem	chem	PROPN
admet-837	604	3	.	.	PUNCT
admet-837	605	1	phys	phy	NOUN
admet-837	605	2	.	.	PUNCT
admet-837	606	1	90	90	NUM
admet-837	606	2	no	no	NOUN
admet-837	606	3	.	.	NOUN
admet-837	606	4	2	2	NUM
admet-837	606	5	(	(	PUNCT
admet-837	606	6	1989	1989	NUM
admet-837	606	7	)	)	PUNCT
admet-837	606	8	1007–1007	1007–1007	NOUN
admet-837	606	9	.	.	PUNCT
admet-837	607	1	[	[	X
admet-837	607	2	62	62	NUM
admet-837	607	3	]	]	PUNCT
admet-837	607	4	r.	r.	PROPN
admet-837	607	5	a.	a.	PROPN
admet-837	607	6	kendall	kendall	PROPN
admet-837	607	7	,	,	PUNCT
admet-837	607	8	t.	t.	PROPN
admet-837	607	9	h.	h.	PROPN
admet-837	607	10	dunning	dunning	PROPN
admet-837	607	11	,	,	PUNCT
admet-837	607	12	r.	r.	PROPN
admet-837	607	13	j.	j.	PROPN
admet-837	607	14	harrison	harrison	PROPN
admet-837	607	15	.	.	PUNCT
admet-837	608	1	electron	electron	PROPN
admet-837	608	2	affinities	affinity	NOUN
admet-837	608	3	of	of	ADP
admet-837	608	4	the	the	DET
admet-837	608	5	first	first	ADJ
admet-837	608	6	-	-	PUNCT
admet-837	608	7	row	row	NOUN
admet-837	608	8	atoms	atom	NOUN
admet-837	608	9	revisited	revisit	VERB
admet-837	608	10	.	.	PUNCT
admet-837	609	1	systematic	systematic	ADJ
admet-837	609	2	basis	basis	NOUN
admet-837	609	3	sets	set	NOUN
admet-837	609	4	and	and	CCONJ
admet-837	609	5	wave	wave	NOUN
admet-837	609	6	functions	function	NOUN
admet-837	609	7	.	.	PUNCT
admet-837	610	1	j.	j.	PROPN
admet-837	610	2	chem	chem	PROPN
admet-837	610	3	.	.	PUNCT
admet-837	611	1	phys	phy	NOUN
admet-837	611	2	.	.	PUNCT
admet-837	612	1	96	96	NUM
admet-837	612	2	no	no	NOUN
admet-837	612	3	.	.	NOUN
admet-837	612	4	9	9	NUM
admet-837	612	5	(	(	PUNCT
admet-837	612	6	1992	1992	NUM
admet-837	612	7	)	)	PUNCT
admet-837	612	8	6796–6796	6796–6796	NOUN
admet-837	612	9	.	.	PUNCT
admet-837	613	1	[	[	X
admet-837	613	2	63	63	NUM
admet-837	613	3	]	]	PUNCT
admet-837	613	4	d.	d.	PROPN
admet-837	613	5	e.	e.	PROPN
admet-837	613	6	woon	woon	PROPN
admet-837	613	7	,	,	PUNCT
admet-837	613	8	t.	t.	PROPN
admet-837	613	9	h.	h.	PROPN
admet-837	613	10	dunning	dunning	NOUN
admet-837	613	11	.	.	PUNCT
admet-837	614	1	gaussian	gaussian	ADJ
admet-837	614	2	basis	basis	NOUN
admet-837	614	3	sets	set	NOUN
admet-837	614	4	for	for	ADP
admet-837	614	5	use	use	NOUN
admet-837	614	6	in	in	ADP
admet-837	614	7	correlated	correlate	VERB
admet-837	614	8	molecular	molecular	ADJ
admet-837	614	9	calculations	calculation	NOUN
admet-837	614	10	.	.	PUNCT
admet-837	615	1	iii	iii	X
admet-837	615	2	.	.	PUNCT
admet-837	616	1	the	the	DET
admet-837	616	2	atoms	atom	NOUN
admet-837	616	3	aluminum	aluminum	NOUN
admet-837	616	4	through	through	ADP
admet-837	616	5	argon	argon	NOUN
admet-837	616	6	.	.	PUNCT
admet-837	617	1	j.	j.	PROPN
admet-837	617	2	chem	chem	PROPN
admet-837	617	3	.	.	PUNCT
admet-837	618	1	phys	phy	NOUN
admet-837	618	2	.	.	PUNCT
admet-837	619	1	98	98	NUM
admet-837	619	2	no	no	NOUN
admet-837	619	3	.	.	NOUN
admet-837	619	4	2	2	NUM
admet-837	619	5	(	(	PUNCT
admet-837	619	6	1993	1993	NUM
admet-837	619	7	)	)	PUNCT
admet-837	619	8	1358–1371	1358–1371	NUM
admet-837	619	9	.	.	PUNCT
admet-837	620	1	[	[	X
admet-837	620	2	64	64	NUM
admet-837	620	3	]	]	PUNCT
admet-837	620	4	k.	k.	PROPN
admet-837	620	5	a.	a.	PROPN
admet-837	620	6	peterson	peterson	PROPN
admet-837	620	7	,	,	PUNCT
admet-837	620	8	d.	d.	PROPN
admet-837	620	9	e.	e.	PROPN
admet-837	620	10	woon	woon	PROPN
admet-837	620	11	,	,	PUNCT
admet-837	620	12	t.	t.	PROPN
admet-837	620	13	h.	h.	PROPN
admet-837	620	14	dunning	dunning	NOUN
admet-837	620	15	.	.	PUNCT
admet-837	621	1	benchmark	benchmark	NOUN
admet-837	621	2	calculations	calculation	NOUN
admet-837	621	3	with	with	ADP
admet-837	621	4	correlated	correlate	VERB
admet-837	621	5	molecular	molecular	ADJ
admet-837	621	6	wave	wave	NOUN
admet-837	621	7	functions	function	NOUN
admet-837	621	8	.	.	PUNCT
admet-837	622	1	iv	iv	X
admet-837	622	2	.	.	PUNCT
admet-837	623	1	the	the	DET
admet-837	623	2	classical	classical	ADJ
admet-837	623	3	barrier	barrier	NOUN
admet-837	623	4	height	height	NOUN
admet-837	623	5	of	of	ADP
admet-837	623	6	the	the	DET
admet-837	623	7	h+h2→h2+h	h+h2→h2+h	NOUN
admet-837	623	8	reaction	reaction	NOUN
admet-837	623	9	.	.	PUNCT
admet-837	624	1	j.	j.	PROPN
admet-837	624	2	chem	chem	PROPN
admet-837	624	3	.	.	PUNCT
admet-837	625	1	phys	phy	NOUN
admet-837	625	2	.	.	PUNCT
admet-837	626	1	100	100	NUM
admet-837	626	2	no	no	NOUN
admet-837	626	3	.	.	PROPN
admet-837	627	1	10	10	NUM
admet-837	627	2	(	(	PUNCT
admet-837	627	3	1994	1994	NUM
admet-837	627	4	)	)	PUNCT
admet-837	627	5	7410–7410	7410–7410	NUM
admet-837	627	6	.	.	PUNCT
admet-837	628	1	[	[	X
admet-837	628	2	65	65	NUM
admet-837	628	3	]	]	X
admet-837	628	4	a.	a.	PROPN
admet-837	628	5	k.	k.	PROPN
admet-837	628	6	wilson	wilson	PROPN
admet-837	628	7	,	,	PUNCT
admet-837	628	8	t.	t.	PROPN
admet-837	628	9	van	van	PROPN
admet-837	628	10	mourik	mourik	PROPN
admet-837	628	11	,	,	PUNCT
admet-837	628	12	t.	t.	PROPN
admet-837	628	13	h.	h.	PROPN
admet-837	628	14	dunning	dunning	NOUN
admet-837	628	15	.	.	PUNCT
admet-837	629	1	gaussian	gaussian	ADJ
admet-837	629	2	basis	basis	NOUN
admet-837	629	3	sets	set	NOUN
admet-837	629	4	for	for	ADP
admet-837	629	5	use	use	NOUN
admet-837	629	6	in	in	ADP
admet-837	629	7	correlated	correlate	VERB
admet-837	629	8	molecular	molecular	ADJ
admet-837	629	9	calculations	calculation	NOUN
admet-837	629	10	.	.	PUNCT
admet-837	630	1	vi	vi	X
admet-837	630	2	.	.	PROPN
admet-837	630	3	sextuple	sextuple	PROPN
admet-837	630	4	zeta	zeta	PROPN
admet-837	630	5	correlation	correlation	NOUN
admet-837	630	6	consistent	consistent	ADJ
admet-837	630	7	basis	basis	NOUN
admet-837	630	8	sets	set	NOUN
admet-837	630	9	for	for	ADP
admet-837	630	10	boron	boron	NOUN
admet-837	630	11	through	through	ADP
admet-837	630	12	neon	neon	NOUN
admet-837	630	13	.	.	PUNCT
admet-837	631	1	j.	j.	PROPN
admet-837	631	2	mol	mol	PROPN
admet-837	631	3	.	.	PROPN
admet-837	631	4	struct	struct	NOUN
admet-837	631	5	.	.	PUNCT
admet-837	632	1	388	388	NUM
admet-837	632	2	(	(	PUNCT
admet-837	632	3	1996	1996	NUM
admet-837	632	4	)	)	PUNCT
admet-837	633	1	339–349	339–349	NUM
admet-837	633	2	.	.	PUNCT
admet-837	634	1	[	[	X
admet-837	634	2	66	66	NUM
admet-837	634	3	]	]	PUNCT
admet-837	634	4	m.	m.	NOUN
admet-837	634	5	j.	j.	PROPN
admet-837	634	6	frisch	frisch	PROPN
admet-837	634	7	,	,	PUNCT
admet-837	634	8	m.	m.	NOUN
admet-837	634	9	head	head	PROPN
admet-837	634	10	-	-	PUNCT
admet-837	634	11	gordon	gordon	PROPN
admet-837	634	12	,	,	PUNCT
admet-837	634	13	j.	j.	PROPN
admet-837	634	14	a.	a.	NOUN
admet-837	634	15	pople	pople	PROPN
admet-837	634	16	.	.	PUNCT
admet-837	635	1	a	a	DET
admet-837	635	2	direct	direct	ADJ
admet-837	635	3	mp2	mp2	PROPN
admet-837	635	4	gradient	gradient	NOUN
admet-837	635	5	method	method	NOUN
admet-837	635	6	.	.	PUNCT
admet-837	636	1	chemical	chemical	PROPN
admet-837	636	2	physics	physics	PROPN
admet-837	636	3	letters	letter	NOUN
admet-837	636	4	166	166	NUM
admet-837	637	1	no	no	NOUN
admet-837	637	2	.	.	NOUN
admet-837	637	3	3	3	NUM
admet-837	637	4	(	(	PUNCT
admet-837	637	5	1990	1990	NUM
admet-837	637	6	)	)	PUNCT
admet-837	638	1	275–280	275–280	NUM
admet-837	638	2	.	.	PUNCT
admet-837	639	1	[	[	X
admet-837	639	2	67	67	NUM
admet-837	639	3	]	]	X
admet-837	639	4	m.	m.	NOUN
admet-837	639	5	j.	j.	PROPN
admet-837	639	6	frisch	frisch	PROPN
admet-837	639	7	,	,	PUNCT
admet-837	639	8	m.	m.	NOUN
admet-837	639	9	head	head	PROPN
admet-837	639	10	-	-	PUNCT
admet-837	639	11	gordon	gordon	PROPN
admet-837	639	12	,	,	PUNCT
admet-837	639	13	j.	j.	PROPN
admet-837	639	14	a.	a.	NOUN
admet-837	639	15	pople	pople	PROPN
admet-837	639	16	.	.	PUNCT
admet-837	640	1	semi	semi	ADJ
admet-837	640	2	-	-	ADJ
admet-837	640	3	direct	direct	ADJ
admet-837	640	4	algorithms	algorithm	NOUN
admet-837	640	5	for	for	ADP
admet-837	640	6	the	the	DET
admet-837	640	7	mp2	mp2	PROPN
admet-837	640	8	energy	energy	NOUN
admet-837	640	9	and	and	CCONJ
admet-837	640	10	gradient	gradient	NOUN
admet-837	640	11	.	.	PUNCT
admet-837	641	1	chemical	chemical	PROPN
admet-837	641	2	physics	physics	PROPN
admet-837	641	3	letters	letter	NOUN
admet-837	641	4	166	166	NUM
admet-837	642	1	no	no	NOUN
admet-837	642	2	.	.	NOUN
admet-837	642	3	3	3	NUM
admet-837	642	4	(	(	PUNCT
admet-837	642	5	1990	1990	NUM
admet-837	642	6	)	)	PUNCT
admet-837	643	1	281–289	281–289	NUM
admet-837	643	2	.	.	PUNCT
admet-837	644	1	[	[	X
admet-837	644	2	68	68	NUM
admet-837	644	3	]	]	PUNCT
admet-837	644	4	m.	m.	NOUN
admet-837	644	5	head	head	PROPN
admet-837	644	6	-	-	PUNCT
admet-837	644	7	gordon	gordon	PROPN
admet-837	644	8	,	,	PUNCT
admet-837	644	9	t.	t.	PROPN
admet-837	644	10	head	head	PROPN
admet-837	644	11	-	-	PUNCT
admet-837	644	12	gordon	gordon	PROPN
admet-837	644	13	.	.	PUNCT
admet-837	645	1	analytic	analytic	ADJ
admet-837	645	2	mp2	mp2	PROPN
admet-837	645	3	frequencies	frequency	NOUN
admet-837	645	4	without	without	ADP
admet-837	645	5	fifth	fifth	ADJ
admet-837	645	6	-	-	PUNCT
admet-837	645	7	order	order	NOUN
admet-837	645	8	storage	storage	NOUN
admet-837	645	9	.	.	PUNCT
admet-837	646	1	theory	theory	NOUN
admet-837	646	2	and	and	CCONJ
admet-837	646	3	application	application	NOUN
admet-837	646	4	to	to	ADP
admet-837	646	5	bifurcated	bifurcated	ADJ
admet-837	646	6	hydrogen	hydrogen	NOUN
admet-837	646	7	bonds	bond	NOUN
admet-837	646	8	in	in	ADP
admet-837	646	9	the	the	DET
admet-837	646	10	water	water	NOUN
admet-837	646	11	hexamer	hexamer	NOUN
admet-837	646	12	.	.	PUNCT
admet-837	647	1	chemical	chemical	PROPN
admet-837	647	2	physics	physics	PROPN
admet-837	647	3	letters	letter	NOUN
admet-837	647	4	220	220	NUM
admet-837	647	5	1	1	NUM
admet-837	647	6	-	-	SYM
admet-837	647	7	2	2	NUM
admet-837	647	8	(	(	PUNCT
admet-837	647	9	1994	1994	NUM
admet-837	647	10	)	)	PUNCT
admet-837	647	11	122–128	122–128	NUM
admet-837	647	12	.	.	PUNCT
admet-837	648	1	[	[	X
admet-837	648	2	69	69	NUM
admet-837	648	3	]	]	PUNCT
admet-837	648	4	m.	m.	NOUN
admet-837	648	5	head	head	PROPN
admet-837	648	6	-	-	PUNCT
admet-837	648	7	gordon	gordon	PROPN
admet-837	648	8	,	,	PUNCT
admet-837	648	9	j.	j.	PROPN
admet-837	648	10	a.	a.	PROPN
admet-837	648	11	pople	pople	PROPN
admet-837	648	12	,	,	PUNCT
admet-837	648	13	m.	m.	NOUN
admet-837	648	14	j.	j.	PROPN
admet-837	648	15	frisch	frisch	PROPN
admet-837	648	16	.	.	PUNCT
admet-837	649	1	mp2	mp2	PROPN
admet-837	649	2	energy	energy	NOUN
admet-837	649	3	evaluation	evaluation	NOUN
admet-837	649	4	by	by	ADP
admet-837	649	5	direct	direct	ADJ
admet-837	649	6	methods	method	NOUN
admet-837	649	7	.	.	PUNCT
admet-837	650	1	chemical	chemical	PROPN
admet-837	650	2	physics	physics	PROPN
admet-837	650	3	letters	letter	NOUN
admet-837	650	4	153	153	NUM
admet-837	650	5	no	no	NOUN
admet-837	650	6	.	.	PROPN
admet-837	650	7	6	6	NUM
admet-837	650	8	(	(	PUNCT
admet-837	650	9	1988	1988	NUM
admet-837	650	10	)	)	PUNCT
admet-837	651	1	503–506	503–506	NUM
admet-837	651	2	.	.	PUNCT
admet-837	652	1	[	[	X
admet-837	652	2	70	70	NUM
admet-837	652	3	]	]	X
admet-837	652	4	s.	s.	PROPN
admet-837	652	5	sæbø	sæbø	PROPN
admet-837	652	6	,	,	PUNCT
admet-837	652	7	j.	j.	PROPN
admet-837	652	8	almlöf	almlöf	PROPN
admet-837	652	9	.	.	PUNCT
admet-837	653	1	avoiding	avoid	VERB
admet-837	653	2	the	the	DET
admet-837	653	3	integral	integral	ADJ
admet-837	653	4	storage	storage	NOUN
admet-837	653	5	bottleneck	bottleneck	NOUN
admet-837	653	6	in	in	ADP
admet-837	653	7	lcao	lcao	NOUN
admet-837	653	8	calculations	calculation	NOUN
admet-837	653	9	of	of	ADP
admet-837	653	10	electron	electron	NOUN
admet-837	653	11	correlation	correlation	NOUN
admet-837	653	12	.	.	PUNCT
admet-837	654	1	chemical	chemical	PROPN
admet-837	654	2	physics	physics	PROPN
admet-837	654	3	letters	letter	NOUN
admet-837	654	4	154	154	NUM
admet-837	654	5	no	no	NOUN
admet-837	654	6	.	.	NOUN
admet-837	654	7	1	1	NUM
admet-837	654	8	(	(	PUNCT
admet-837	654	9	1989	1989	NUM
admet-837	654	10	)	)	PUNCT
admet-837	654	11	83–89	83–89	NUM
admet-837	654	12	.	.	PUNCT
admet-837	655	1	[	[	X
admet-837	655	2	71	71	NUM
admet-837	655	3	]	]	PUNCT
admet-837	655	4	b.	b.	PROPN
admet-837	655	5	mennucci	mennucci	PROPN
admet-837	655	6	,	,	PUNCT
admet-837	655	7	r.	r.	PROPN
admet-837	655	8	cammi	cammi	PROPN
admet-837	655	9	,	,	PUNCT
admet-837	655	10	j.	j.	PROPN
admet-837	655	11	tomasi	tomasi	PROPN
admet-837	655	12	.	.	PUNCT
admet-837	656	1	excited	excite	VERB
admet-837	656	2	states	state	NOUN
admet-837	656	3	and	and	CCONJ
admet-837	656	4	solvatochromic	solvatochromic	ADJ
admet-837	656	5	shifts	shift	NOUN
admet-837	656	6	within	within	ADP
admet-837	656	7	a	a	DET
admet-837	656	8	nonequilibrium	nonequilibrium	NOUN
admet-837	656	9	solvation	solvation	NOUN
admet-837	656	10	approach	approach	NOUN
admet-837	656	11	.	.	PUNCT
admet-837	657	1	j.	j.	PROPN
admet-837	657	2	chem	chem	PROPN
admet-837	657	3	.	.	PUNCT
admet-837	658	1	phys	phy	NOUN
admet-837	658	2	.	.	PUNCT
admet-837	659	1	109	109	NUM
admet-837	659	2	no	no	NOUN
admet-837	659	3	.	.	NOUN
admet-837	659	4	7	7	NUM
admet-837	659	5	(	(	PUNCT
admet-837	659	6	1998	1998	NUM
admet-837	659	7	)	)	PUNCT
admet-837	659	8	2798–2807	2798–2807	NUM
admet-837	659	9	.	.	PUNCT
admet-837	660	1	[	[	X
admet-837	660	2	72	72	NUM
admet-837	660	3	]	]	PUNCT
admet-837	660	4	k.	k.	PROPN
admet-837	660	5	a.	a.	PROPN
admet-837	660	6	peterson	peterson	PROPN
admet-837	660	7	,	,	PUNCT
admet-837	660	8	d.	d.	PROPN
admet-837	660	9	figgen	figgen	PROPN
admet-837	660	10	,	,	PUNCT
admet-837	660	11	e.	e.	PROPN
admet-837	660	12	goll	goll	PROPN
admet-837	660	13	,	,	PUNCT
admet-837	660	14	h.	h.	PROPN
admet-837	660	15	stoll	stoll	PROPN
admet-837	660	16	,	,	PUNCT
admet-837	660	17	m.	m.	NOUN
admet-837	660	18	dolg	dolg	PROPN
admet-837	660	19	.	.	PUNCT
admet-837	661	1	systematically	systematically	ADV
admet-837	661	2	convergent	convergent	ADJ
admet-837	661	3	basis	basis	NOUN
admet-837	661	4	sets	set	NOUN
admet-837	661	5	with	with	ADP
admet-837	661	6	relativistic	relativistic	ADJ
admet-837	661	7	pseudopotentials	pseudopotential	NOUN
admet-837	661	8	.	.	PUNCT
admet-837	662	1	ii	ii	X
admet-837	662	2	.	.	PUNCT
admet-837	662	3	small	small	ADJ
admet-837	662	4	-	-	PUNCT
admet-837	662	5	core	core	NOUN
admet-837	662	6	pseudopotentials	pseudopotential	NOUN
admet-837	662	7	and	and	CCONJ
admet-837	662	8	correlation	correlation	NOUN
admet-837	662	9	consistent	consistent	ADJ
admet-837	662	10	basis	basis	NOUN
admet-837	662	11	sets	set	NOUN
admet-837	662	12	for	for	ADP
admet-837	662	13	the	the	DET
admet-837	662	14	postd	postd	PROPN
admet-837	662	15	group	group	NOUN
admet-837	662	16	16–18	16–18	NUM
admet-837	662	17	elements	element	NOUN
admet-837	662	18	.	.	PUNCT
admet-837	663	1	j.	j.	PROPN
admet-837	663	2	chem	chem	PROPN
admet-837	663	3	.	.	PUNCT
admet-837	664	1	phys	phy	NOUN
admet-837	664	2	.	.	PUNCT
admet-837	665	1	119	119	NUM
admet-837	665	2	no	no	NOUN
admet-837	665	3	.	.	PROPN
admet-837	665	4	21	21	NUM
admet-837	665	5	(	(	PUNCT
admet-837	665	6	2003	2003	NUM
admet-837	665	7	)	)	PUNCT
admet-837	665	8	11113–11123	11113–11123	NUM
admet-837	665	9	.	.	PUNCT
admet-837	666	1	[	[	X
admet-837	666	2	73	73	NUM
admet-837	666	3	]	]	PUNCT
admet-837	666	4	k.	k.	PROPN
admet-837	666	5	a.	a.	PROPN
admet-837	666	6	peterson	peterson	PROPN
admet-837	666	7	,	,	PUNCT
admet-837	666	8	b.	b.	PROPN
admet-837	666	9	c.	c.	PROPN
admet-837	666	10	shepler	shepler	PROPN
admet-837	666	11	,	,	PUNCT
admet-837	666	12	d.	d.	PROPN
admet-837	666	13	figgen	figgen	PROPN
admet-837	666	14	,	,	PUNCT
admet-837	666	15	h.	h.	PROPN
admet-837	666	16	stoll	stoll	PROPN
admet-837	666	17	.	.	PUNCT
admet-837	667	1	on	on	ADP
admet-837	667	2	the	the	DET
admet-837	667	3	spectroscopic	spectroscopic	ADJ
admet-837	667	4	and	and	CCONJ
admet-837	667	5	thermochemical	thermochemical	ADJ
admet-837	667	6	properties	property	NOUN
admet-837	667	7	of	of	ADP
admet-837	667	8	clo	clo	PROPN
admet-837	667	9	,	,	PUNCT
admet-837	667	10	bro	bro	PROPN
admet-837	667	11	,	,	PUNCT
admet-837	667	12	io	io	NOUN
admet-837	667	13	,	,	PUNCT
admet-837	667	14	and	and	CCONJ
admet-837	667	15	their	their	PRON
admet-837	667	16	anions	anion	NOUN
admet-837	667	17	.	.	PUNCT
admet-837	668	1	j.	j.	PROPN
admet-837	668	2	phys	phys	PROPN
admet-837	668	3	.	.	PUNCT
admet-837	669	1	chem	chem	PROPN
admet-837	669	2	.	.	PUNCT
admet-837	670	1	a	a	DET
admet-837	670	2	110	110	NUM
admet-837	670	3	no	no	NOUN
admet-837	670	4	.	.	PROPN
admet-837	671	1	51	51	NUM
admet-837	671	2	(	(	PUNCT
admet-837	671	3	2006	2006	NUM
admet-837	671	4	)	)	PUNCT
admet-837	672	1	13877–13883	13877–13883	NUM
admet-837	672	2	.	.	PUNCT
admet-837	673	1	[	[	X
admet-837	673	2	74	74	NUM
admet-837	673	3	]	]	PUNCT
admet-837	673	4	k.	k.	PROPN
admet-837	673	5	l.	l.	PROPN
admet-837	673	6	schuchardt	schuchardt	PROPN
admet-837	673	7	,	,	PUNCT
admet-837	673	8	b.	b.	PROPN
admet-837	673	9	t.	t.	PROPN
admet-837	673	10	didier	didier	PROPN
admet-837	673	11	,	,	PUNCT
admet-837	673	12	t.	t.	PROPN
admet-837	673	13	elsethagen	elsethagen	PROPN
admet-837	673	14	,	,	PUNCT
admet-837	673	15	l.	l.	PROPN
admet-837	673	16	sun	sun	PROPN
admet-837	673	17	,	,	PUNCT
admet-837	673	18	v.	v.	ADP
admet-837	673	19	gurumoorthi	gurumoorthi	NOUN
admet-837	673	20	,	,	PUNCT
admet-837	673	21	j.	j.	PROPN
admet-837	673	22	chase	chase	PROPN
admet-837	673	23	,	,	PUNCT
admet-837	673	24	j.	j.	PROPN
admet-837	673	25	li	li	PROPN
admet-837	673	26	,	,	PUNCT
admet-837	673	27	t.	t.	PROPN
admet-837	673	28	l.	l.	PROPN
admet-837	673	29	windus	windus	PROPN
admet-837	673	30	.	.	PUNCT
admet-837	674	1	basis	basis	NOUN
admet-837	674	2	set	set	NOUN
admet-837	674	3	exchange	exchange	NOUN
admet-837	674	4	.	.	PUNCT
admet-837	675	1	j.	j.	PROPN
admet-837	675	2	chem	chem	PROPN
admet-837	675	3	.	.	PUNCT
admet-837	676	1	inf	inf	PROPN
admet-837	676	2	.	.	PROPN
admet-837	676	3	model	model	PROPN
admet-837	676	4	.	.	PUNCT
admet-837	677	1	47	47	NUM
admet-837	677	2	no	no	NOUN
admet-837	677	3	.	.	NOUN
admet-837	677	4	3	3	NUM
admet-837	677	5	(	(	PUNCT
admet-837	677	6	2007	2007	NUM
admet-837	677	7	)	)	PUNCT
admet-837	677	8	1045–1052	1045–1052	NUM
admet-837	677	9	.	.	PUNCT
admet-837	678	1	[	[	X
admet-837	678	2	75	75	NUM
admet-837	678	3	]	]	PUNCT
admet-837	678	4	d.	d.	PROPN
admet-837	678	5	feller	feller	PROPN
admet-837	678	6	.	.	PUNCT
admet-837	679	1	the	the	DET
admet-837	679	2	role	role	NOUN
admet-837	679	3	of	of	ADP
admet-837	679	4	databases	database	NOUN
admet-837	679	5	in	in	ADP
admet-837	679	6	support	support	NOUN
admet-837	679	7	of	of	ADP
admet-837	679	8	computational	computational	ADJ
admet-837	679	9	chemistry	chemistry	NOUN
admet-837	679	10	calculations	calculation	NOUN
admet-837	679	11	.	.	PUNCT
admet-837	680	1	j.	j.	PROPN
admet-837	680	2	comput	comput	PROPN
admet-837	680	3	.	.	PUNCT
admet-837	681	1	chem	chem	NOUN
admet-837	681	2	.	.	PUNCT
admet-837	682	1	17	17	NUM
admet-837	682	2	no	no	NOUN
admet-837	682	3	.	.	NOUN
admet-837	682	4	13	13	NUM
admet-837	682	5	(	(	PUNCT
admet-837	682	6	1996	1996	NUM
admet-837	682	7	)	)	PUNCT
admet-837	682	8	1571–1586	1571–1586	NUM
admet-837	682	9	.	.	PUNCT
admet-837	683	1	[	[	X
admet-837	683	2	76	76	NUM
admet-837	683	3	]	]	X
admet-837	683	4	r.	r.	PROPN
admet-837	683	5	a.	a.	PROPN
admet-837	683	6	messerly	messerly	ADV
admet-837	683	7	,	,	PUNCT
admet-837	683	8	s.	s.	PROPN
admet-837	683	9	m.	m.	PROPN
admet-837	683	10	razavi	razavi	PROPN
admet-837	683	11	,	,	PUNCT
admet-837	683	12	m.	m.	NOUN
admet-837	683	13	r.	r.	NOUN
admet-837	683	14	shirts	shirt	NOUN
admet-837	683	15	.	.	PUNCT
admet-837	684	1	configuration	configuration	NOUN
admet-837	684	2	-	-	PUNCT
admet-837	684	3	sampling	sampling	NOUN
admet-837	684	4	-	-	PUNCT
admet-837	684	5	based	base	VERB
admet-837	684	6	surrogate	surrogate	ADJ
admet-837	684	7	models	model	NOUN
admet-837	684	8	for	for	ADP
admet-837	684	9	rapid	rapid	ADJ
admet-837	684	10	parameterization	parameterization	NOUN
admet-837	684	11	of	of	ADP
admet-837	684	12	non	non	ADJ
admet-837	684	13	-	-	ADJ
admet-837	684	14	bonded	bond	VERB
admet-837	684	15	interactions	interaction	NOUN
admet-837	684	16	.	.	PUNCT
admet-837	685	1	j.	j.	PROPN
admet-837	685	2	chem	chem	PROPN
admet-837	685	3	.	.	PUNCT
admet-837	686	1	theory	theory	NOUN
admet-837	686	2	comput	comput	NOUN
admet-837	686	3	.	.	PUNCT
admet-837	687	1	14	14	NUM
admet-837	687	2	no	no	NOUN
admet-837	687	3	.	.	PROPN
admet-837	687	4	6	6	NUM
admet-837	687	5	(	(	PUNCT
admet-837	687	6	2018	2018	NUM
admet-837	687	7	)	)	PUNCT
admet-837	687	8	3144–3162	3144–3162	NUM
admet-837	687	9	.	.	PUNCT
admet-837	688	1	[	[	X
admet-837	688	2	77	77	NUM
admet-837	688	3	]	]	PUNCT
admet-837	688	4	l.-p	l.-p	PROPN
admet-837	688	5	.	.	PUNCT
admet-837	689	1	wang	wang	PROPN
admet-837	689	2	,	,	PUNCT
admet-837	689	3	t.	t.	PROPN
admet-837	689	4	j.	j.	PROPN
admet-837	689	5	martinez	martinez	PROPN
admet-837	689	6	,	,	PUNCT
admet-837	689	7	v.	v.	PROPN
admet-837	689	8	s.	s.	PROPN
admet-837	689	9	pande	pande	PROPN
admet-837	689	10	.	.	PUNCT
admet-837	690	1	building	build	VERB
admet-837	690	2	force	force	NOUN
admet-837	690	3	fields	field	NOUN
admet-837	690	4	:	:	PUNCT
admet-837	690	5	an	an	DET
admet-837	690	6	automatic	automatic	ADJ
admet-837	690	7	,	,	PUNCT
admet-837	690	8	systematic	systematic	ADJ
admet-837	690	9	,	,	PUNCT
admet-837	690	10	and	and	CCONJ
admet-837	690	11	reproducible	reproducible	ADJ
admet-837	690	12	approach	approach	NOUN
admet-837	690	13	.	.	PUNCT
admet-837	691	1	the	the	DET
admet-837	691	2	journal	journal	PROPN
admet-837	691	3	of	of	ADP
admet-837	691	4	physical	physical	ADJ
admet-837	691	5	chemistry	chemistry	NOUN
admet-837	691	6	letters	letter	NOUN
admet-837	691	7	5	5	NUM
admet-837	691	8	no	no	NOUN
admet-837	691	9	.	.	NOUN
admet-837	691	10	11	11	NUM
admet-837	691	11	(	(	PUNCT
admet-837	691	12	2014	2014	NUM
admet-837	691	13	)	)	PUNCT
admet-837	691	14	1885–1891	1885–1891	NUM
admet-837	691	15	.	.	PUNCT
admet-837	692	1	admet	admet	PROPN
admet-837	692	2	&	&	CCONJ
admet-837	692	3	dmpk	dmpk	PROPN
admet-837	692	4	8(3	8(3	NUM
admet-837	692	5	)	)	PUNCT
admet-837	692	6	(	(	PUNCT
admet-837	692	7	2020	2020	NUM
admet-837	692	8	)	)	PUNCT
admet-837	692	9	274	274	NUM
admet-837	692	10	-	-	SYM
admet-837	692	11	296	296	NUM
admet-837	692	12	gaff	gaff	NOUN
admet-837	692	13	/	/	SYM
admet-837	692	14	ipolq	ipolq	NOUN
admet-837	692	15	-	-	PUNCT
admet-837	692	16	mod+lj	mod+lj	NOUN
admet-837	692	17	-	-	NOUN
admet-837	692	18	fit	fit	ADJ
admet-837	692	19	for	for	ADP
admet-837	692	20	solvation	solvation	NOUN
admet-837	692	21	free	free	ADJ
admet-837	692	22	energy	energy	NOUN
admet-837	692	23	predictions	prediction	NOUN
admet-837	692	24	doi	doi	NOUN
admet-837	692	25	:	:	PUNCT
admet-837	692	26	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	692	27	293	293	NUM
admet-837	692	28	[	[	X
admet-837	692	29	78	78	NUM
admet-837	692	30	]	]	PUNCT
admet-837	692	31	a.	a.	NOUN
admet-837	692	32	mecklenfeld	mecklenfeld	PROPN
admet-837	692	33	,	,	PUNCT
admet-837	692	34	g.	g.	PROPN
admet-837	692	35	raabe	raabe	PROPN
admet-837	692	36	.	.	PROPN
admet-837	693	1	applicability	applicability	NOUN
admet-837	693	2	of	of	ADP
admet-837	693	3	a	a	DET
admet-837	693	4	thermodynamic	thermodynamic	ADJ
admet-837	693	5	cycle	cycle	NOUN
admet-837	693	6	approach	approach	NOUN
admet-837	693	7	for	for	ADP
admet-837	693	8	a	a	DET
admet-837	693	9	force	force	NOUN
admet-837	693	10	field	field	NOUN
admet-837	693	11	parametrization	parametrization	NOUN
admet-837	693	12	targeting	target	VERB
admet-837	693	13	non	non	ADJ
admet-837	693	14	-	-	ADJ
admet-837	693	15	aqueous	aqueous	ADJ
admet-837	693	16	solvation	solvation	NOUN
admet-837	693	17	free	free	ADJ
admet-837	693	18	energies	energy	NOUN
admet-837	693	19	.	.	PUNCT
admet-837	694	1	j.	j.	PROPN
admet-837	694	2	comput	comput	PROPN
admet-837	694	3	.	.	PUNCT
admet-837	694	4	aided	aid	VERB
admet-837	694	5	mol	mol	PROPN
admet-837	694	6	.	.	PUNCT
admet-837	695	1	des	des	PROPN
admet-837	695	2	.	.	PROPN
admet-837	695	3	34	34	NUM
admet-837	696	1	no	no	NOUN
admet-837	696	2	.	.	NOUN
admet-837	696	3	1	1	NUM
admet-837	696	4	(	(	PUNCT
admet-837	696	5	2019	2019	NUM
admet-837	696	6	)	)	PUNCT
admet-837	696	7	71	71	NUM
admet-837	696	8	-	-	SYM
admet-837	696	9	82	82	NUM
admet-837	696	10	.	.	PUNCT
admet-837	697	1	[	[	X
admet-837	697	2	79	79	NUM
admet-837	697	3	]	]	X
admet-837	697	4	r.	r.	PROPN
admet-837	697	5	faller	faller	PROPN
admet-837	697	6	,	,	PUNCT
admet-837	697	7	h.	h.	PROPN
admet-837	697	8	schmitz	schmitz	PROPN
admet-837	697	9	,	,	PUNCT
admet-837	697	10	o.	o.	PROPN
admet-837	697	11	biermann	biermann	PROPN
admet-837	697	12	,	,	PUNCT
admet-837	697	13	f.	f.	PROPN
admet-837	697	14	mller	mller	PROPN
admet-837	697	15	-	-	PUNCT
admet-837	697	16	plathe	plathe	PROPN
admet-837	697	17	.	.	PUNCT
admet-837	698	1	automatic	automatic	ADJ
admet-837	698	2	parameterization	parameterization	NOUN
admet-837	698	3	of	of	ADP
admet-837	698	4	force	force	NOUN
admet-837	698	5	fields	field	NOUN
admet-837	698	6	for	for	ADP
admet-837	698	7	liquids	liquid	NOUN
admet-837	698	8	by	by	ADP
admet-837	698	9	simplex	simplex	NOUN
admet-837	698	10	optimization	optimization	NOUN
admet-837	698	11	.	.	PUNCT
admet-837	699	1	j.	j.	PROPN
admet-837	699	2	comput	comput	PROPN
admet-837	699	3	.	.	PUNCT
admet-837	700	1	chem	chem	NOUN
admet-837	700	2	.	.	PUNCT
admet-837	701	1	20	20	NUM
admet-837	701	2	no	no	NOUN
admet-837	701	3	.	.	NOUN
admet-837	702	1	10	10	NUM
admet-837	702	2	(	(	PUNCT
admet-837	702	3	1999	1999	NUM
admet-837	702	4	)	)	PUNCT
admet-837	702	5	1009–1017	1009–1017	NUM
admet-837	702	6	.	.	PUNCT
admet-837	703	1	[	[	X
admet-837	703	2	80	80	NUM
admet-837	703	3	]	]	PUNCT
admet-837	703	4	j.	j.	PROPN
admet-837	703	5	a.	a.	PROPN
admet-837	703	6	nelder	nelder	PROPN
admet-837	703	7	,	,	PUNCT
admet-837	703	8	r.	r.	PROPN
admet-837	703	9	mead	mead	PROPN
admet-837	703	10	.	.	PUNCT
admet-837	704	1	a	a	DET
admet-837	704	2	simplex	simplex	NOUN
admet-837	704	3	method	method	NOUN
admet-837	704	4	for	for	ADP
admet-837	704	5	function	function	NOUN
admet-837	704	6	minimization	minimization	NOUN
admet-837	704	7	.	.	PUNCT
admet-837	705	1	comput	comput	NOUN
admet-837	705	2	.	.	PUNCT
admet-837	706	1	j.	j.	PROPN
admet-837	706	2	7	7	NUM
admet-837	707	1	no	no	NOUN
admet-837	707	2	.	.	NOUN
admet-837	707	3	4	4	NUM
admet-837	707	4	(	(	PUNCT
admet-837	707	5	1965	1965	NUM
admet-837	707	6	)	)	PUNCT
admet-837	707	7	308	308	NUM
admet-837	707	8	–	–	PUNCT
admet-837	707	9	313	313	NUM
admet-837	707	10	.	.	PUNCT
admet-837	708	1	[	[	X
admet-837	708	2	81	81	NUM
admet-837	708	3	]	]	PUNCT
admet-837	708	4	c.	c.	PROPN
admet-837	708	5	g.	g.	PROPN
admet-837	708	6	mayne	mayne	PROPN
admet-837	708	7	,	,	PUNCT
admet-837	708	8	j.	j.	PROPN
admet-837	708	9	saam	saam	PROPN
admet-837	708	10	,	,	PUNCT
admet-837	708	11	k.	k.	PROPN
admet-837	708	12	schulten	schulten	PROPN
admet-837	708	13	,	,	PUNCT
admet-837	708	14	e.	e.	PROPN
admet-837	708	15	tajkhorshid	tajkhorshid	PROPN
admet-837	708	16	,	,	PUNCT
admet-837	708	17	j.	j.	PROPN
admet-837	708	18	c.	c.	PROPN
admet-837	708	19	gumbart	gumbart	PROPN
admet-837	708	20	.	.	PUNCT
admet-837	709	1	rapid	rapid	ADJ
admet-837	709	2	parameterization	parameterization	NOUN
admet-837	709	3	of	of	ADP
admet-837	709	4	small	small	ADJ
admet-837	709	5	molecules	molecule	NOUN
admet-837	709	6	using	use	VERB
admet-837	709	7	the	the	DET
admet-837	709	8	force	force	NOUN
admet-837	709	9	field	field	NOUN
admet-837	709	10	toolkit	toolkit	NOUN
admet-837	709	11	.	.	PUNCT
admet-837	710	1	j.	j.	PROPN
admet-837	710	2	comput	comput	PROPN
admet-837	710	3	.	.	PUNCT
admet-837	711	1	chem	chem	NOUN
admet-837	711	2	.	.	PUNCT
admet-837	712	1	34	34	NUM
admet-837	712	2	no	no	NOUN
admet-837	712	3	.	.	PROPN
admet-837	712	4	32	32	NUM
admet-837	712	5	(	(	PUNCT
admet-837	712	6	2013	2013	NUM
admet-837	712	7	)	)	PUNCT
admet-837	712	8	2757–2770	2757–2770	NUM
admet-837	712	9	.	.	PUNCT
admet-837	713	1	[	[	X
admet-837	713	2	82	82	NUM
admet-837	713	3	]	]	X
admet-837	713	4	j.	j.	PROPN
admet-837	713	5	c.	c.	PROPN
admet-837	713	6	fogarty	fogarty	PROPN
admet-837	713	7	,	,	PUNCT
admet-837	713	8	s.-w	s.-w	PROPN
admet-837	713	9	.	.	PUNCT
admet-837	714	1	chiu	chiu	PROPN
admet-837	714	2	,	,	PUNCT
admet-837	714	3	p.	p.	PROPN
admet-837	714	4	kirby	kirby	PROPN
admet-837	714	5	,	,	PUNCT
admet-837	714	6	e.	e.	PROPN
admet-837	714	7	jakobsson	jakobsson	PROPN
admet-837	714	8	,	,	PUNCT
admet-837	714	9	s.	s.	PROPN
admet-837	714	10	a.	a.	PROPN
admet-837	714	11	pandit	pandit	PROPN
admet-837	714	12	.	.	PUNCT
admet-837	715	1	automated	automate	VERB
admet-837	715	2	optimization	optimization	NOUN
admet-837	715	3	of	of	ADP
admet-837	715	4	water	water	NOUN
admet-837	715	5	-	-	PUNCT
admet-837	715	6	water	water	NOUN
admet-837	715	7	interaction	interaction	NOUN
admet-837	715	8	parameters	parameter	NOUN
admet-837	715	9	for	for	ADP
admet-837	715	10	a	a	DET
admet-837	715	11	coarse	coarse	ADV
admet-837	715	12	-	-	PUNCT
admet-837	715	13	grained	grain	VERB
admet-837	715	14	model	model	NOUN
admet-837	715	15	.	.	PUNCT
admet-837	716	1	j.	j.	PROPN
admet-837	716	2	phys	phys	PROPN
admet-837	716	3	.	.	PUNCT
admet-837	717	1	chem	chem	PROPN
admet-837	717	2	.	.	PUNCT
admet-837	718	1	b	b	X
admet-837	718	2	118	118	NUM
admet-837	718	3	no	no	NOUN
admet-837	718	4	.	.	PROPN
admet-837	718	5	6	6	NUM
admet-837	718	6	(	(	PUNCT
admet-837	718	7	2014	2014	NUM
admet-837	718	8	)	)	PUNCT
admet-837	718	9	1603–1611	1603–1611	NUM
admet-837	718	10	.	.	PUNCT
admet-837	719	1	[	[	X
admet-837	719	2	83	83	NUM
admet-837	719	3	]	]	X
admet-837	719	4	l.	l.	PROPN
admet-837	719	5	vlcek	vlcek	PROPN
admet-837	719	6	,	,	PUNCT
admet-837	719	7	a.	a.	NOUN
admet-837	719	8	a.	a.	NOUN
admet-837	719	9	chialvo	chialvo	PROPN
admet-837	719	10	.	.	PUNCT
admet-837	720	1	rigorous	rigorous	ADJ
admet-837	720	2	force	force	NOUN
admet-837	720	3	field	field	NOUN
admet-837	720	4	optimization	optimization	NOUN
admet-837	720	5	principles	principle	NOUN
admet-837	720	6	based	base	VERB
admet-837	720	7	on	on	ADP
admet-837	720	8	statistical	statistical	ADJ
admet-837	720	9	distance	distance	NOUN
admet-837	720	10	minimization	minimization	NOUN
admet-837	720	11	.	.	PUNCT
admet-837	721	1	j.	j.	PROPN
admet-837	721	2	chem	chem	PROPN
admet-837	721	3	.	.	PUNCT
admet-837	722	1	phys	phy	NOUN
admet-837	722	2	.	.	PUNCT
admet-837	723	1	143	143	NUM
admet-837	723	2	no	no	NOUN
admet-837	723	3	.	.	PROPN
admet-837	723	4	14	14	NUM
admet-837	723	5	(	(	PUNCT
admet-837	723	6	2015	2015	NUM
admet-837	723	7	)	)	PUNCT
admet-837	723	8	144110–144110	144110–144110	NUM
admet-837	723	9	.	.	PUNCT
admet-837	724	1	[	[	X
admet-837	724	2	84	84	NUM
admet-837	724	3	]	]	PUNCT
admet-837	724	4	l.-p	l.-p	PROPN
admet-837	724	5	.	.	PUNCT
admet-837	725	1	wang	wang	PROPN
admet-837	725	2	,	,	PUNCT
admet-837	725	3	j.	j.	PROPN
admet-837	725	4	chen	chen	PROPN
admet-837	725	5	,	,	PUNCT
admet-837	725	6	t.	t.	PROPN
admet-837	725	7	van	van	PROPN
admet-837	725	8	voorhis	voorhis	PROPN
admet-837	725	9	.	.	PUNCT
admet-837	726	1	systematic	systematic	ADJ
admet-837	726	2	parametrization	parametrization	NOUN
admet-837	726	3	of	of	ADP
admet-837	726	4	polarizable	polarizable	ADJ
admet-837	726	5	force	force	NOUN
admet-837	726	6	fields	field	NOUN
admet-837	726	7	from	from	ADP
admet-837	726	8	quantum	quantum	ADJ
admet-837	726	9	chemistry	chemistry	NOUN
admet-837	726	10	data	datum	NOUN
admet-837	726	11	.	.	PUNCT
admet-837	727	1	j.	j.	PROPN
admet-837	727	2	chem	chem	PROPN
admet-837	727	3	.	.	PUNCT
admet-837	728	1	theory	theory	NOUN
admet-837	728	2	comput	comput	NOUN
admet-837	728	3	.	.	PUNCT
admet-837	729	1	9	9	NUM
admet-837	729	2	no	no	NOUN
admet-837	729	3	.	.	NOUN
admet-837	729	4	1	1	NUM
admet-837	729	5	(	(	PUNCT
admet-837	729	6	2013	2013	NUM
admet-837	729	7	)	)	PUNCT
admet-837	729	8	452–460	452–460	NUM
admet-837	729	9	.	.	PUNCT
admet-837	730	1	[	[	X
admet-837	730	2	85	85	NUM
admet-837	730	3	]	]	PUNCT
admet-837	730	4	l.-p	l.-p	PROPN
admet-837	730	5	.	.	PUNCT
admet-837	731	1	wang(11/2011	wang(11/2011	NUM
admet-837	731	2	)	)	PUNCT
admet-837	731	3	,	,	PUNCT
admet-837	731	4	https://github.com/leeping/forcebalance/blob/master/src/optimizer.py	https://github.com/leeping/forcebalance/blob/master/src/optimizer.py	PROPN
admet-837	731	5	.	.	PUNCT
admet-837	732	1	[	[	X
admet-837	732	2	86	86	NUM
admet-837	732	3	]	]	X
admet-837	732	4	n.	n.	NOUN
admet-837	732	5	goga	goga	PROPN
admet-837	732	6	,	,	PUNCT
admet-837	732	7	a.	a.	PROPN
admet-837	732	8	j.	j.	PROPN
admet-837	732	9	rzepiela	rzepiela	PROPN
admet-837	732	10	,	,	PUNCT
admet-837	732	11	a.	a.	PROPN
admet-837	732	12	h.	h.	PROPN
admet-837	732	13	de	de	PROPN
admet-837	732	14	vries	vries	PROPN
admet-837	732	15	,	,	PUNCT
admet-837	732	16	s.	s.	PROPN
admet-837	732	17	j.	j.	PROPN
admet-837	732	18	marrink	marrink	PROPN
admet-837	732	19	,	,	PUNCT
admet-837	732	20	h.	h.	PROPN
admet-837	732	21	j.	j.	PROPN
admet-837	732	22	c.	c.	PROPN
admet-837	732	23	berendsen	berendsen	PROPN
admet-837	732	24	.	.	PUNCT
admet-837	733	1	efficient	efficient	ADJ
admet-837	733	2	algorithms	algorithm	NOUN
admet-837	733	3	for	for	ADP
admet-837	733	4	langevin	langevin	ADJ
admet-837	733	5	and	and	CCONJ
admet-837	733	6	dpd	dpd	PROPN
admet-837	733	7	dynamics	dynamic	NOUN
admet-837	733	8	.	.	PUNCT
admet-837	734	1	j.	j.	PROPN
admet-837	734	2	chem	chem	PROPN
admet-837	734	3	.	.	PUNCT
admet-837	735	1	theory	theory	NOUN
admet-837	735	2	comput	comput	NOUN
admet-837	735	3	.	.	PUNCT
admet-837	736	1	8	8	NUM
admet-837	736	2	no	no	NOUN
admet-837	736	3	.	.	NOUN
admet-837	736	4	10	10	NUM
admet-837	736	5	(	(	PUNCT
admet-837	736	6	2012	2012	NUM
admet-837	736	7	)	)	PUNCT
admet-837	736	8	3637–3649	3637–3649	NUM
admet-837	736	9	.	.	PUNCT
admet-837	737	1	[	[	X
admet-837	737	2	87	87	NUM
admet-837	737	3	]	]	PUNCT
admet-837	737	4	h.	h.	PROPN
admet-837	737	5	j.	j.	PROPN
admet-837	737	6	c.	c.	PROPN
admet-837	737	7	berendsen	berendsen	PROPN
admet-837	737	8	,	,	PUNCT
admet-837	737	9	j.	j.	PROPN
admet-837	737	10	p.	p.	PROPN
admet-837	737	11	m.	m.	PROPN
admet-837	737	12	postma	postma	PROPN
admet-837	737	13	,	,	PUNCT
admet-837	737	14	w.	w.	PROPN
admet-837	737	15	f.	f.	PROPN
admet-837	737	16	van	van	PROPN
admet-837	737	17	gunsteren	gunsteren	PROPN
admet-837	737	18	,	,	PUNCT
admet-837	737	19	a.	a.	PROPN
admet-837	737	20	dinola	dinola	PROPN
admet-837	737	21	,	,	PUNCT
admet-837	737	22	j.	j.	PROPN
admet-837	737	23	r.	r.	PROPN
admet-837	737	24	haak	haak	PROPN
admet-837	737	25	.	.	PUNCT
admet-837	738	1	molecular	molecular	ADJ
admet-837	738	2	dynamics	dynamic	NOUN
admet-837	738	3	with	with	ADP
admet-837	738	4	coupling	couple	VERB
admet-837	738	5	to	to	ADP
admet-837	738	6	an	an	DET
admet-837	738	7	external	external	ADJ
admet-837	738	8	bath	bath	NOUN
admet-837	738	9	.	.	PUNCT
admet-837	739	1	j.	j.	PROPN
admet-837	739	2	chem	chem	PROPN
admet-837	739	3	.	.	PUNCT
admet-837	740	1	phys	phy	NOUN
admet-837	740	2	.	.	PUNCT
admet-837	741	1	81	81	NUM
admet-837	741	2	no	no	NOUN
admet-837	741	3	.	.	NOUN
admet-837	741	4	8	8	NUM
admet-837	741	5	(	(	PUNCT
admet-837	741	6	1984	1984	NUM
admet-837	741	7	)	)	PUNCT
admet-837	741	8	3684–3684	3684–3684	NOUN
admet-837	741	9	.	.	PUNCT
admet-837	742	1	[	[	X
admet-837	742	2	88	88	NUM
admet-837	742	3	]	]	PUNCT
admet-837	742	4	m.	m.	NOUN
admet-837	742	5	parrinello	parrinello	PROPN
admet-837	742	6	,	,	PUNCT
admet-837	742	7	a.	a.	PROPN
admet-837	742	8	rahman	rahman	PROPN
admet-837	742	9	.	.	PUNCT
admet-837	743	1	crystal	crystal	NOUN
admet-837	743	2	structure	structure	NOUN
admet-837	743	3	and	and	CCONJ
admet-837	743	4	pair	pair	NOUN
admet-837	743	5	potentials	potential	NOUN
admet-837	743	6	.	.	PUNCT
admet-837	744	1	phys	phy	NOUN
admet-837	744	2	.	.	PUNCT
admet-837	745	1	rev	rev	PROPN
admet-837	745	2	.	.	PROPN
admet-837	745	3	lett	lett	PROPN
admet-837	745	4	.	.	PUNCT
admet-837	746	1	45	45	NUM
admet-837	746	2	no	no	NOUN
admet-837	746	3	.	.	PROPN
admet-837	746	4	14	14	NUM
admet-837	746	5	(	(	PUNCT
admet-837	746	6	1980	1980	NUM
admet-837	746	7	)	)	PUNCT
admet-837	746	8	1196–1199	1196–1199	NUM
admet-837	746	9	.	.	PUNCT
admet-837	747	1	[	[	X
admet-837	747	2	89	89	NUM
admet-837	747	3	]	]	X
admet-837	747	4	s.	s.	PROPN
admet-837	747	5	parameswaran	parameswaran	PROPN
admet-837	747	6	,	,	PUNCT
admet-837	747	7	d.	d.	PROPN
admet-837	747	8	l.	l.	PROPN
admet-837	747	9	mobley	mobley	PROPN
admet-837	747	10	.	.	PUNCT
admet-837	747	11	box	box	PROPN
admet-837	747	12	size	size	NOUN
admet-837	747	13	effects	effect	NOUN
admet-837	747	14	are	be	AUX
admet-837	747	15	negligible	negligible	ADJ
admet-837	747	16	for	for	ADP
admet-837	747	17	solvation	solvation	NOUN
admet-837	747	18	free	free	ADJ
admet-837	747	19	energies	energy	NOUN
admet-837	747	20	of	of	ADP
admet-837	747	21	neutral	neutral	ADJ
admet-837	747	22	solutes	solute	NOUN
admet-837	747	23	.	.	PUNCT
admet-837	748	1	j.	j.	PROPN
admet-837	748	2	comput	comput	PROPN
admet-837	748	3	.	.	PUNCT
admet-837	748	4	aided	aid	VERB
admet-837	748	5	mol	mol	PROPN
admet-837	748	6	.	.	PUNCT
admet-837	749	1	des	des	PROPN
admet-837	749	2	.	.	PROPN
admet-837	749	3	28	28	NUM
admet-837	750	1	no	no	NOUN
admet-837	750	2	.	.	NOUN
admet-837	750	3	8	8	NUM
admet-837	750	4	(	(	PUNCT
admet-837	750	5	2014	2014	NUM
admet-837	750	6	)	)	PUNCT
admet-837	750	7	825–829	825–829	NUM
admet-837	750	8	.	.	PUNCT
admet-837	751	1	[	[	X
admet-837	751	2	90	90	NUM
admet-837	751	3	]	]	PUNCT
admet-837	751	4	l.	l.	PROPN
admet-837	751	5	martinez	martinez	PROPN
admet-837	751	6	,	,	PUNCT
admet-837	751	7	r.	r.	PROPN
admet-837	751	8	andrade	andrade	PROPN
admet-837	751	9	,	,	PUNCT
admet-837	751	10	e.	e.	PROPN
admet-837	751	11	g.	g.	PROPN
admet-837	751	12	birgin	birgin	PROPN
admet-837	751	13	,	,	PUNCT
admet-837	751	14	j.	j.	PROPN
admet-837	751	15	m.	m.	PROPN
admet-837	751	16	martinez	martinez	PROPN
admet-837	751	17	.	.	PROPN
admet-837	752	1	packmol	packmol	PROPN
admet-837	752	2	:	:	PUNCT
admet-837	752	3	a	a	DET
admet-837	752	4	package	package	NOUN
admet-837	752	5	for	for	ADP
admet-837	752	6	building	build	VERB
admet-837	752	7	initial	initial	ADJ
admet-837	752	8	configurations	configuration	NOUN
admet-837	752	9	for	for	ADP
admet-837	752	10	molecular	molecular	ADJ
admet-837	752	11	dynamics	dynamic	NOUN
admet-837	752	12	simulations	simulation	NOUN
admet-837	752	13	.	.	PUNCT
admet-837	753	1	j.	j.	PROPN
admet-837	753	2	comput	comput	PROPN
admet-837	753	3	.	.	PUNCT
admet-837	754	1	chem	chem	NOUN
admet-837	754	2	.	.	PUNCT
admet-837	755	1	30	30	NUM
admet-837	755	2	no	no	NOUN
admet-837	755	3	.	.	NOUN
admet-837	755	4	13	13	NUM
admet-837	755	5	(	(	PUNCT
admet-837	755	6	2009	2009	NUM
admet-837	755	7	)	)	PUNCT
admet-837	755	8	2157–2164	2157–2164	NOUN
admet-837	755	9	.	.	PUNCT
admet-837	756	1	[	[	X
admet-837	756	2	91	91	NUM
admet-837	756	3	]	]	X
admet-837	756	4	s.	s.	PROPN
admet-837	756	5	miyamoto	miyamoto	PROPN
admet-837	756	6	,	,	PUNCT
admet-837	756	7	p.	p.	NOUN
admet-837	756	8	a.	a.	NOUN
admet-837	756	9	kollman	kollman	PROPN
admet-837	756	10	.	.	PUNCT
admet-837	757	1	settle	settle	NOUN
admet-837	757	2	.	.	PUNCT
admet-837	758	1	j.	j.	PROPN
admet-837	758	2	comput	comput	PROPN
admet-837	758	3	.	.	PUNCT
admet-837	759	1	chem	chem	NOUN
admet-837	759	2	.	.	PUNCT
admet-837	760	1	13	13	NUM
admet-837	760	2	no	no	NOUN
admet-837	760	3	.	.	NOUN
admet-837	760	4	8	8	NUM
admet-837	760	5	(	(	PUNCT
admet-837	760	6	1992	1992	NUM
admet-837	760	7	)	)	PUNCT
admet-837	760	8	952–962	952–962	NUM
admet-837	760	9	.	.	PUNCT
admet-837	761	1	[	[	X
admet-837	761	2	92	92	NUM
admet-837	761	3	]	]	PUNCT
admet-837	761	4	a.	a.	NOUN
admet-837	761	5	villa	villa	PROPN
admet-837	761	6	,	,	PUNCT
admet-837	761	7	a.	a.	PROPN
admet-837	761	8	e.	e.	PROPN
admet-837	761	9	mark	mark	PROPN
admet-837	761	10	.	.	PUNCT
admet-837	762	1	calculation	calculation	NOUN
admet-837	762	2	of	of	ADP
admet-837	762	3	the	the	DET
admet-837	762	4	free	free	ADJ
admet-837	762	5	energy	energy	NOUN
admet-837	762	6	of	of	ADP
admet-837	762	7	solvation	solvation	NOUN
admet-837	762	8	for	for	ADP
admet-837	762	9	neutral	neutral	ADJ
admet-837	762	10	analogs	analog	NOUN
admet-837	762	11	of	of	ADP
admet-837	762	12	amino	amino	NOUN
admet-837	762	13	acid	acid	NOUN
admet-837	762	14	side	side	NOUN
admet-837	762	15	chains	chain	NOUN
admet-837	762	16	.	.	PUNCT
admet-837	763	1	j.	j.	PROPN
admet-837	763	2	comput	comput	PROPN
admet-837	763	3	.	.	PUNCT
admet-837	764	1	chem	chem	NOUN
admet-837	764	2	.	.	PUNCT
admet-837	765	1	23	23	NUM
admet-837	765	2	no	no	NOUN
admet-837	765	3	.	.	NOUN
admet-837	765	4	5	5	NUM
admet-837	765	5	(	(	PUNCT
admet-837	765	6	2002	2002	NUM
admet-837	765	7	)	)	PUNCT
admet-837	766	1	548–553	548–553	NUM
admet-837	766	2	.	.	PUNCT
admet-837	767	1	[	[	X
admet-837	767	2	93	93	X
admet-837	767	3	]	]	PUNCT
admet-837	767	4	g.	g.	PROPN
admet-837	767	5	duarte	duarte	PROPN
admet-837	767	6	ramos	ramos	PROPN
admet-837	767	7	matos	matos	PROPN
admet-837	767	8	,	,	PUNCT
admet-837	767	9	d.	d.	PROPN
admet-837	767	10	y.	y.	PROPN
admet-837	767	11	kyu	kyu	PROPN
admet-837	767	12	,	,	PUNCT
admet-837	767	13	h.	h.	PROPN
admet-837	767	14	h.	h.	PROPN
admet-837	767	15	loeffler	loeffler	PROPN
admet-837	767	16	,	,	PUNCT
admet-837	767	17	j.	j.	PROPN
admet-837	767	18	d.	d.	PROPN
admet-837	767	19	chodera	chodera	PROPN
admet-837	767	20	,	,	PUNCT
admet-837	767	21	m.	m.	PROPN
admet-837	767	22	r.	r.	NOUN
admet-837	767	23	shirts	shirts	PROPN
admet-837	767	24	,	,	PUNCT
admet-837	767	25	d.	d.	PROPN
admet-837	767	26	l.	l.	PROPN
admet-837	767	27	mobley	mobley	PROPN
admet-837	767	28	.	.	PUNCT
admet-837	768	1	approaches	approach	VERB
admet-837	768	2	for	for	ADP
admet-837	768	3	calculating	calculate	VERB
admet-837	768	4	solvation	solvation	NOUN
admet-837	768	5	free	free	ADJ
admet-837	768	6	energies	energy	NOUN
admet-837	768	7	and	and	CCONJ
admet-837	768	8	enthalpies	enthalpy	NOUN
admet-837	768	9	demonstrated	demonstrate	VERB
admet-837	768	10	with	with	ADP
admet-837	768	11	an	an	DET
admet-837	768	12	update	update	NOUN
admet-837	768	13	of	of	ADP
admet-837	768	14	the	the	DET
admet-837	768	15	freesolv	freesolv	ADJ
admet-837	768	16	database	database	NOUN
admet-837	768	17	.	.	PUNCT
admet-837	769	1	j.	j.	PROPN
admet-837	769	2	chem	chem	PROPN
admet-837	769	3	.	.	PUNCT
admet-837	770	1	eng	eng	PROPN
admet-837	770	2	.	.	PROPN
admet-837	770	3	data	data	PROPN
admet-837	770	4	(	(	PUNCT
admet-837	770	5	2017	2017	NUM
admet-837	770	6	)	)	PUNCT
admet-837	770	7	.	.	PUNCT
admet-837	771	1	[	[	X
admet-837	771	2	94	94	X
admet-837	771	3	]	]	X
admet-837	771	4	m.	m.	NOUN
admet-837	771	5	r.	r.	PROPN
admet-837	771	6	shirts	shirts	PROPN
admet-837	771	7	,	,	PUNCT
admet-837	771	8	j.	j.	PROPN
admet-837	771	9	d.	d.	PROPN
admet-837	771	10	chodera	chodera	PROPN
admet-837	771	11	.	.	PUNCT
admet-837	772	1	statistically	statistically	ADV
admet-837	772	2	optimal	optimal	ADJ
admet-837	772	3	analysis	analysis	NOUN
admet-837	772	4	of	of	ADP
admet-837	772	5	samples	sample	NOUN
admet-837	772	6	from	from	ADP
admet-837	772	7	multiple	multiple	ADJ
admet-837	772	8	equilibrium	equilibrium	NOUN
admet-837	772	9	states	state	NOUN
admet-837	772	10	.	.	PUNCT
admet-837	773	1	j.	j.	PROPN
admet-837	773	2	chem	chem	PROPN
admet-837	773	3	.	.	PUNCT
admet-837	774	1	phys	phy	NOUN
admet-837	774	2	.	.	PUNCT
admet-837	775	1	129	129	NUM
admet-837	775	2	no	no	NOUN
admet-837	775	3	.	.	PROPN
admet-837	776	1	12	12	NUM
admet-837	776	2	(	(	PUNCT
admet-837	776	3	2008	2008	NUM
admet-837	776	4	)	)	PUNCT
admet-837	776	5	124105–124105	124105–124105	NUM
admet-837	776	6	.	.	PUNCT
admet-837	777	1	[	[	X
admet-837	777	2	95	95	X
admet-837	777	3	]	]	PUNCT
admet-837	777	4	p.	p.	NOUN
admet-837	777	5	v.	v.	ADP
admet-837	778	1	klimovich	klimovich	PROPN
admet-837	778	2	,	,	PUNCT
admet-837	778	3	m.	m.	PROPN
admet-837	778	4	r.	r.	PROPN
admet-837	778	5	shirts	shirts	PROPN
admet-837	778	6	,	,	PUNCT
admet-837	778	7	d.	d.	PROPN
admet-837	778	8	l.	l.	PROPN
admet-837	778	9	mobley	mobley	PROPN
admet-837	778	10	.	.	PUNCT
admet-837	779	1	guidelines	guideline	NOUN
admet-837	779	2	for	for	ADP
admet-837	779	3	the	the	DET
admet-837	779	4	analysis	analysis	NOUN
admet-837	779	5	of	of	ADP
admet-837	779	6	free	free	ADJ
admet-837	779	7	energy	energy	NOUN
admet-837	779	8	calculations	calculation	NOUN
admet-837	779	9	.	.	PUNCT
admet-837	780	1	j.	j.	PROPN
admet-837	780	2	comput	comput	PROPN
admet-837	780	3	.	.	PUNCT
admet-837	780	4	aided	aid	VERB
admet-837	780	5	mol	mol	PROPN
admet-837	780	6	.	.	PUNCT
admet-837	781	1	des	des	PROPN
admet-837	781	2	.	.	PROPN
admet-837	781	3	29	29	NUM
admet-837	782	1	no	no	NOUN
admet-837	782	2	.	.	NOUN
admet-837	782	3	5	5	NUM
admet-837	782	4	(	(	PUNCT
admet-837	782	5	2015	2015	NUM
admet-837	782	6	)	)	PUNCT
admet-837	783	1	397–411	397–411	NUM
admet-837	783	2	.	.	PUNCT
admet-837	784	1	[	[	X
admet-837	784	2	96	96	NUM
admet-837	784	3	]	]	PUNCT
admet-837	784	4	t.	t.	PROPN
admet-837	784	5	t.	t.	PROPN
admet-837	784	6	pham	pham	PROPN
admet-837	784	7	,	,	PUNCT
admet-837	784	8	m.	m.	NOUN
admet-837	784	9	r.	r.	NOUN
admet-837	784	10	shirts	shirt	NOUN
admet-837	784	11	.	.	PUNCT
admet-837	785	1	identifying	identify	VERB
admet-837	785	2	low	low	ADJ
admet-837	785	3	variance	variance	NOUN
admet-837	785	4	pathways	pathway	NOUN
admet-837	785	5	for	for	ADP
admet-837	785	6	free	free	ADJ
admet-837	785	7	energy	energy	NOUN
admet-837	785	8	calculations	calculation	NOUN
admet-837	785	9	of	of	ADP
admet-837	785	10	molecular	molecular	ADJ
admet-837	785	11	transformations	transformation	NOUN
admet-837	785	12	in	in	ADP
admet-837	785	13	solution	solution	NOUN
admet-837	785	14	phase	phase	NOUN
admet-837	785	15	.	.	PUNCT
admet-837	786	1	j.	j.	PROPN
admet-837	786	2	chem	chem	PROPN
admet-837	786	3	.	.	PUNCT
admet-837	787	1	phys	phy	NOUN
admet-837	787	2	.	.	PUNCT
admet-837	788	1	135	135	NUM
admet-837	788	2	no	no	NOUN
admet-837	788	3	.	.	NOUN
admet-837	788	4	3	3	NUM
admet-837	788	5	(	(	PUNCT
admet-837	788	6	2011	2011	NUM
admet-837	788	7	)	)	PUNCT
admet-837	788	8	34114–34114	34114–34114	NUM
admet-837	788	9	.	.	PUNCT
admet-837	789	1	[	[	X
admet-837	789	2	97	97	NUM
admet-837	789	3	]	]	X
admet-837	789	4	d.	d.	PROPN
admet-837	789	5	k.	k.	PROPN
admet-837	789	6	shenfeld	shenfeld	PROPN
admet-837	789	7	,	,	PUNCT
admet-837	789	8	h.	h.	PROPN
admet-837	789	9	xu	xu	PROPN
admet-837	789	10	,	,	PUNCT
admet-837	789	11	m.	m.	PROPN
admet-837	789	12	p.	p.	PROPN
admet-837	789	13	eastwood	eastwood	PROPN
admet-837	789	14	,	,	PUNCT
admet-837	789	15	r.	r.	PROPN
admet-837	789	16	o.	o.	PROPN
admet-837	789	17	dror	dror	PROPN
admet-837	789	18	,	,	PUNCT
admet-837	789	19	d.	d.	PROPN
admet-837	789	20	e.	e.	PROPN
admet-837	789	21	shaw	shaw	PROPN
admet-837	789	22	.	.	PUNCT
admet-837	789	23	minimizing	minimize	VERB
admet-837	789	24	thermodynamic	thermodynamic	ADJ
admet-837	789	25	length	length	NOUN
admet-837	789	26	to	to	PART
admet-837	789	27	select	select	VERB
admet-837	789	28	intermediate	intermediate	ADJ
admet-837	789	29	states	state	NOUN
admet-837	789	30	for	for	ADP
admet-837	789	31	free	free	ADJ
admet-837	789	32	-	-	PUNCT
admet-837	789	33	energy	energy	NOUN
admet-837	789	34	calculations	calculation	NOUN
admet-837	789	35	and	and	CCONJ
admet-837	789	36	replica	replica	NOUN
admet-837	789	37	-	-	PUNCT
admet-837	789	38	exchange	exchange	NOUN
admet-837	789	39	simulations	simulation	NOUN
admet-837	789	40	.	.	PUNCT
admet-837	790	1	phys	phy	NOUN
admet-837	790	2	.	.	PUNCT
admet-837	791	1	rev	rev	PROPN
admet-837	791	2	.	.	PUNCT
admet-837	792	1	e	e	PROPN
admet-837	792	2	80	80	NUM
admet-837	792	3	no	no	NOUN
admet-837	792	4	.	.	NOUN
admet-837	792	5	4	4	NUM
admet-837	792	6	(	(	PUNCT
admet-837	792	7	2009	2009	NUM
admet-837	792	8	)	)	PUNCT
admet-837	792	9	46705–46705	46705–46705	NUM
admet-837	792	10	.	.	PUNCT
admet-837	793	1	[	[	X
admet-837	793	2	98	98	NUM
admet-837	793	3	]	]	PUNCT
admet-837	793	4	b.	b.	PROPN
admet-837	793	5	efron	efron	PROPN
admet-837	793	6	.	.	PUNCT
admet-837	793	7	bootstrap	bootstrap	NOUN
admet-837	793	8	methods	method	NOUN
admet-837	793	9	:	:	PUNCT
admet-837	793	10	another	another	DET
admet-837	793	11	look	look	NOUN
admet-837	793	12	at	at	ADP
admet-837	793	13	the	the	DET
admet-837	793	14	jackknife	jackknife	NOUN
admet-837	793	15	.	.	PUNCT
admet-837	794	1	ann	ann	PROPN
admet-837	794	2	.	.	PROPN
admet-837	794	3	statist	statist	PROPN
admet-837	794	4	.	.	PUNCT
admet-837	795	1	7	7	NUM
admet-837	795	2	no	no	NOUN
admet-837	795	3	.	.	NOUN
admet-837	795	4	1	1	NUM
admet-837	795	5	(	(	PUNCT
admet-837	795	6	1979	1979	NUM
admet-837	795	7	)	)	PUNCT
admet-837	795	8	1–26	1–26	NOUN
admet-837	795	9	.	.	PUNCT
admet-837	796	1	[	[	X
admet-837	796	2	99	99	NUM
admet-837	796	3	]	]	PUNCT
admet-837	796	4	a.	a.	NOUN
admet-837	796	5	v.	v.	PROPN
admet-837	796	6	marenich	marenich	PROPN
admet-837	796	7	,	,	PUNCT
admet-837	796	8	c.	c.	PROPN
admet-837	796	9	p.	p.	PROPN
admet-837	796	10	kelly	kelly	PROPN
admet-837	796	11	,	,	PUNCT
admet-837	796	12	j.	j.	PROPN
admet-837	796	13	d.	d.	PROPN
admet-837	796	14	thompson	thompson	PROPN
admet-837	796	15	,	,	PUNCT
admet-837	796	16	g.	g.	PROPN
admet-837	796	17	d.	d.	PROPN
admet-837	796	18	hawkins	hawkins	PROPN
admet-837	796	19	,	,	PUNCT
admet-837	796	20	c.	c.	PROPN
admet-837	796	21	c.	c.	PROPN
admet-837	796	22	chambers	chambers	PROPN
admet-837	796	23	,	,	PUNCT
admet-837	796	24	d.	d.	PROPN
admet-837	796	25	j.	j.	PROPN
admet-837	796	26	giesen	giesen	PROPN
admet-837	796	27	,	,	PUNCT
admet-837	796	28	p.	p.	PROPN
admet-837	796	29	winget	winget	PROPN
admet-837	796	30	,	,	PUNCT
admet-837	796	31	c.	c.	PROPN
admet-837	796	32	j.	j.	PROPN
admet-837	796	33	cramer	cramer	PROPN
admet-837	796	34	,	,	PUNCT
admet-837	796	35	d.	d.	PROPN
admet-837	796	36	g.	g.	PROPN
admet-837	796	37	truhlar	truhlar	PROPN
admet-837	796	38	.	.	PUNCT
admet-837	797	1	minnesota	minnesota	PROPN
admet-837	797	2	solvation	solvation	NOUN
admet-837	797	3	database	database	NOUN
admet-837	797	4	–	–	PUNCT
admet-837	797	5	version	version	NOUN
admet-837	797	6	2012	2012	NUM
admet-837	797	7	,	,	PUNCT
admet-837	797	8	university	university	NOUN
admet-837	797	9	of	of	ADP
admet-837	797	10	minnesota	minnesota	PROPN
admet-837	797	11	,	,	PUNCT
admet-837	797	12	minneapolis	minneapolis	PROPN
admet-837	797	13	.	.	PUNCT
admet-837	798	1	[	[	X
admet-837	798	2	100	100	NUM
admet-837	798	3	]	]	PUNCT
admet-837	798	4	d.	d.	PROPN
admet-837	798	5	l.	l.	PROPN
admet-837	798	6	mobley	mobley	PROPN
admet-837	798	7	,	,	PUNCT
admet-837	798	8	j.	j.	PROPN
admet-837	798	9	p.	p.	PROPN
admet-837	798	10	guthrie	guthrie	PROPN
admet-837	798	11	.	.	PUNCT
admet-837	799	1	freesolv	freesolv	ADJ
admet-837	799	2	:	:	PUNCT
admet-837	799	3	a	a	DET
admet-837	799	4	database	database	NOUN
admet-837	799	5	of	of	ADP
admet-837	799	6	experimental	experimental	ADJ
admet-837	799	7	and	and	CCONJ
admet-837	799	8	calculated	calculate	VERB
admet-837	799	9	hydration	hydration	NOUN
admet-837	799	10	free	free	ADJ
admet-837	799	11	energies	energy	NOUN
admet-837	799	12	,	,	PUNCT
admet-837	799	13	with	with	ADP
admet-837	799	14	input	input	NOUN
admet-837	799	15	files	file	NOUN
admet-837	799	16	.	.	PUNCT
admet-837	800	1	j.	j.	PROPN
admet-837	800	2	comput	comput	PROPN
admet-837	800	3	.	.	PUNCT
admet-837	800	4	aided	aid	VERB
admet-837	800	5	mol	mol	PROPN
admet-837	800	6	.	.	PUNCT
admet-837	801	1	des	des	PROPN
admet-837	801	2	.	.	PROPN
admet-837	801	3	28	28	NUM
admet-837	802	1	no	no	NOUN
admet-837	802	2	.	.	PROPN
admet-837	802	3	7	7	NUM
admet-837	802	4	(	(	PUNCT
admet-837	802	5	2014	2014	NUM
admet-837	802	6	)	)	PUNCT
admet-837	803	1	711–720	711–720	NUM
admet-837	803	2	.	.	PUNCT
admet-837	804	1	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	804	2	https://github.com/leeping/forcebalance/blob/master/src/optimizer.py	https://github.com/leeping/forcebalance/blob/master/src/optimizer.py	PROPN
admet-837	804	3	mecklenfeld	mecklenfeld	PROPN
admet-837	804	4	and	and	CCONJ
admet-837	804	5	raabe	raabe	PROPN
admet-837	804	6	admet	admet	PROPN
admet-837	804	7	&	&	CCONJ
admet-837	804	8	dmpk	dmpk	PROPN
admet-837	804	9	8(3	8(3	NUM
admet-837	804	10	)	)	PUNCT
admet-837	804	11	(	(	PUNCT
admet-837	804	12	2020	2020	NUM
admet-837	804	13	)	)	PUNCT
admet-837	804	14	274	274	NUM
admet-837	804	15	-	-	SYM
admet-837	804	16	296	296	NUM
admet-837	804	17	294	294	NUM
admet-837	804	18	[	[	X
admet-837	804	19	101	101	NUM
admet-837	804	20	]	]	PUNCT
admet-837	804	21	a.	a.	NOUN
admet-837	804	22	mecklenfeld	mecklenfeld	PROPN
admet-837	804	23	,	,	PUNCT
admet-837	804	24	g.	g.	PROPN
admet-837	804	25	raabe	raabe	PROPN
admet-837	804	26	.	.	PUNCT
admet-837	805	1	efficient	efficient	ADJ
admet-837	805	2	molecular	molecular	ADJ
admet-837	805	3	simulations	simulation	NOUN
admet-837	805	4	of	of	ADP
admet-837	805	5	the	the	DET
admet-837	805	6	free	free	ADJ
admet-837	805	7	energy	energy	NOUN
admet-837	805	8	of	of	ADP
admet-837	805	9	solvation	solvation	NOUN
admet-837	805	10	jahrestreffen	jahrestreffen	NOUN
admet-837	805	11	der	der	NOUN
admet-837	805	12	processnet	processnet	PROPN
admet-837	805	13	-	-	PUNCT
admet-837	805	14	fachgruppe	fachgruppe	PROPN
admet-837	805	15	molekulare	molekulare	PROPN
admet-837	805	16	modellierung	modellierung	PROPN
admet-837	805	17	,	,	PUNCT
admet-837	805	18	frankfurt	frankfurt	PROPN
admet-837	805	19	/	/	SYM
admet-837	805	20	main	main	ADJ
admet-837	805	21	,	,	PUNCT
admet-837	805	22	germany	germany	NOUN
admet-837	805	23	03/09/2017	03/09/2017	NUM
admet-837	805	24	.	.	PUNCT
admet-837	806	1	[	[	X
admet-837	806	2	102	102	NUM
admet-837	806	3	]	]	X
admet-837	806	4	h.	h.	NOUN
admet-837	806	5	landolt	landolt	PROPN
admet-837	806	6	,	,	PUNCT
admet-837	806	7	k.-h	k.-h	NOUN
admet-837	806	8	.	.	PUNCT
admet-837	807	1	hellwege	hellwege	PROPN
admet-837	807	2	,	,	PUNCT
admet-837	807	3	o.	o.	PROPN
admet-837	807	4	madelung	madelung	PROPN
admet-837	807	5	.	.	PUNCT
admet-837	808	1	zahlenwerte	zahlenwerte	PROPN
admet-837	808	2	und	und	VERB
admet-837	808	3	funktionen	funktionen	PROPN
admet-837	808	4	aus	aus	PROPN
admet-837	808	5	naturwissenschaften	naturwissenschaften	PROPN
admet-837	808	6	und	und	PROPN
admet-837	808	7	technik	technik	X
admet-837	808	8	,	,	PUNCT
admet-837	808	9	springer	springer	NOUN
admet-837	808	10	,	,	PUNCT
admet-837	808	11	berlin	berlin	PROPN
admet-837	808	12	1974	1974	NUM
admet-837	808	13	.	.	PUNCT
admet-837	809	1	[	[	X
admet-837	809	2	103	103	NUM
admet-837	809	3	]	]	PUNCT
admet-837	809	4	a.	a.	NOUN
admet-837	809	5	garcía	garcía	NOUN
admet-837	809	6	-	-	PUNCT
admet-837	809	7	abuín	abuín	PROPN
admet-837	809	8	,	,	PUNCT
admet-837	809	9	d.	d.	PROPN
admet-837	809	10	gómez	gómez	NOUN
admet-837	809	11	-	-	PUNCT
admet-837	809	12	díaz	díaz	NOUN
admet-837	809	13	,	,	PUNCT
admet-837	809	14	m.	m.	NOUN
admet-837	809	15	d.	d.	PROPN
admet-837	809	16	la	la	PROPN
admet-837	809	17	rubia	rubia	PROPN
admet-837	809	18	,	,	PUNCT
admet-837	809	19	j.	j.	PROPN
admet-837	809	20	m.	m.	PROPN
admet-837	809	21	navaza	navaza	PROPN
admet-837	809	22	,	,	PUNCT
admet-837	809	23	r.	r.	PROPN
admet-837	809	24	pacheco	pacheco	PROPN
admet-837	809	25	.	.	PUNCT
admet-837	810	1	density	density	NOUN
admet-837	810	2	,	,	PUNCT
admet-837	810	3	speed	speed	NOUN
admet-837	810	4	of	of	ADP
admet-837	810	5	sound	sound	NOUN
admet-837	810	6	,	,	PUNCT
admet-837	810	7	and	and	CCONJ
admet-837	810	8	isentropic	isentropic	ADJ
admet-837	810	9	compressibility	compressibility	NOUN
admet-837	810	10	of	of	ADP
admet-837	810	11	triethanolamine	triethanolamine	NOUN
admet-837	810	12	(	(	PUNCT
admet-837	810	13	or	or	CCONJ
admet-837	810	14	n	n	PRON
admet-837	810	15	-methyldiethanolamine	-methyldiethanolamine	NOUN
admet-837	810	16	)	)	PUNCT
admet-837	811	1	+	+	CCONJ
admet-837	811	2	water	water	NOUN
admet-837	811	3	+	+	CCONJ
admet-837	811	4	ethanol	ethanol	NOUN
admet-837	811	5	solutions	solution	NOUN
admet-837	811	6	from	from	ADP
admet-837	811	7	t	t	PROPN
admet-837	811	8	=	=	PUNCT
admet-837	811	9	(	(	PUNCT
admet-837	811	10	15	15	NUM
admet-837	811	11	to	to	PART
admet-837	811	12	50	50	NUM
admet-837	811	13	)	)	PUNCT
admet-837	811	14	°	°	ADP
admet-837	811	15	c	c	NOUN
admet-837	811	16	.	.	PUNCT
admet-837	812	1	j.	j.	PROPN
admet-837	812	2	chem	chem	PROPN
admet-837	812	3	.	.	PUNCT
admet-837	813	1	eng	eng	PROPN
admet-837	813	2	.	.	PROPN
admet-837	814	1	data	data	VERB
admet-837	814	2	54	54	NUM
admet-837	814	3	no	no	NOUN
admet-837	814	4	.	.	NOUN
admet-837	814	5	11	11	NUM
admet-837	814	6	(	(	PUNCT
admet-837	814	7	2009	2009	NUM
admet-837	814	8	)	)	PUNCT
admet-837	814	9	3114–3117	3114–3117	NUM
admet-837	814	10	.	.	PUNCT
admet-837	815	1	[	[	X
admet-837	815	2	104	104	X
admet-837	815	3	]	]	X
admet-837	815	4	g.	g.	PROPN
admet-837	815	5	sivaramprasad	sivaramprasad	PROPN
admet-837	815	6	,	,	PUNCT
admet-837	815	7	m.	m.	NOUN
admet-837	815	8	v.	v.	ADP
admet-837	815	9	rao	rao	PROPN
admet-837	815	10	,	,	PUNCT
admet-837	815	11	d.	d.	PROPN
admet-837	815	12	h.	h.	PROPN
admet-837	815	13	l.	l.	PROPN
admet-837	815	14	prasad	prasad	PROPN
admet-837	815	15	.	.	PUNCT
admet-837	816	1	density	density	NOUN
admet-837	816	2	and	and	CCONJ
admet-837	816	3	viscosity	viscosity	NOUN
admet-837	816	4	of	of	ADP
admet-837	816	5	ethanol	ethanol	NOUN
admet-837	816	6	+	+	CCONJ
admet-837	816	7	1,2	1,2	NUM
admet-837	816	8	-	-	PUNCT
admet-837	816	9	dichloroethane	dichloroethane	ADJ
admet-837	816	10	,	,	PUNCT
admet-837	816	11	ethanol	ethanol	NOUN
admet-837	816	12	+	+	CCONJ
admet-837	816	13	1,1,1	1,1,1	NUM
admet-837	816	14	-	-	PUNCT
admet-837	816	15	trichloroethane	trichloroethane	NOUN
admet-837	816	16	,	,	PUNCT
admet-837	816	17	and	and	CCONJ
admet-837	816	18	ethanol	ethanol	NOUN
admet-837	816	19	+	+	CCONJ
admet-837	816	20	1,1,2,2	1,1,2,2	NUM
admet-837	816	21	-	-	PUNCT
admet-837	816	22	tetrachloroethane	tetrachloroethane	NOUN
admet-837	816	23	binary	binary	ADJ
admet-837	816	24	mixtures	mixture	NOUN
admet-837	816	25	.	.	PUNCT
admet-837	817	1	j.	j.	PROPN
admet-837	817	2	chem	chem	PROPN
admet-837	817	3	.	.	PUNCT
admet-837	818	1	eng	eng	PROPN
admet-837	818	2	.	.	PROPN
admet-837	819	1	data	data	PROPN
admet-837	819	2	35	35	NUM
admet-837	819	3	no	no	NOUN
admet-837	819	4	.	.	NOUN
admet-837	819	5	2	2	NUM
admet-837	819	6	(	(	PUNCT
admet-837	819	7	1990	1990	NUM
admet-837	819	8	)	)	PUNCT
admet-837	819	9	122–124	122–124	NUM
admet-837	819	10	.	.	PUNCT
admet-837	820	1	[	[	X
admet-837	820	2	105	105	NUM
admet-837	820	3	]	]	X
admet-837	820	4	m.	m.	NOUN
admet-837	820	5	t.	t.	PROPN
admet-837	820	6	zafarani	zafarani	PROPN
admet-837	820	7	-	-	PUNCT
admet-837	820	8	moattar	moattar	NOUN
admet-837	820	9	,	,	PUNCT
admet-837	820	10	n.	n.	NOUN
admet-837	820	11	tohidifar	tohidifar	NOUN
admet-837	820	12	.	.	PUNCT
admet-837	821	1	vapor−liquid	vapor−liquid	ADJ
admet-837	821	2	equilibria	equilibrium	NOUN
admet-837	821	3	,	,	PUNCT
admet-837	821	4	density	density	NOUN
admet-837	821	5	,	,	PUNCT
admet-837	821	6	and	and	CCONJ
admet-837	821	7	speed	speed	NOUN
admet-837	821	8	of	of	ADP
admet-837	821	9	sound	sound	NOUN
admet-837	821	10	for	for	ADP
admet-837	821	11	the	the	DET
admet-837	821	12	system	system	NOUN
admet-837	821	13	poly(ethylene	poly(ethylene	NOUN
admet-837	821	14	glycol	glycol	NOUN
admet-837	821	15	)	)	PUNCT
admet-837	821	16	400	400	NUM
admet-837	821	17	+	+	NUM
admet-837	821	18	methanol	methanol	NOUN
admet-837	821	19	at	at	ADP
admet-837	821	20	different	different	ADJ
admet-837	821	21	temperatures	temperature	NOUN
admet-837	821	22	.	.	PUNCT
admet-837	822	1	j.	j.	PROPN
admet-837	822	2	chem	chem	PROPN
admet-837	822	3	.	.	PUNCT
admet-837	823	1	eng	eng	PROPN
admet-837	823	2	.	.	PROPN
admet-837	824	1	data	data	VERB
admet-837	824	2	51	51	NUM
admet-837	825	1	no	no	NOUN
admet-837	825	2	.	.	NOUN
admet-837	825	3	5	5	NUM
admet-837	825	4	(	(	PUNCT
admet-837	825	5	2006	2006	NUM
admet-837	825	6	)	)	PUNCT
admet-837	825	7	1769–1774	1769–1774	NUM
admet-837	825	8	.	.	PUNCT
admet-837	826	1	[	[	X
admet-837	826	2	106	106	NUM
admet-837	826	3	]	]	X
admet-837	826	4	d.	d.	PROPN
admet-837	826	5	l.	l.	PROPN
admet-837	826	6	cunha	cunha	PROPN
admet-837	826	7	,	,	PUNCT
admet-837	826	8	j.	j.	PROPN
admet-837	826	9	a.	a.	PROPN
admet-837	826	10	p.	p.	PROPN
admet-837	826	11	coutinho	coutinho	PROPN
admet-837	826	12	,	,	PUNCT
admet-837	826	13	j.	j.	PROPN
admet-837	826	14	l.	l.	PROPN
admet-837	826	15	daridon	daridon	PROPN
admet-837	826	16	,	,	PUNCT
admet-837	826	17	r.	r.	PROPN
admet-837	826	18	a.	a.	NOUN
admet-837	826	19	reis	reis	PROPN
admet-837	826	20	,	,	PUNCT
admet-837	826	21	m.	m.	PROPN
admet-837	826	22	l.	l.	PROPN
admet-837	826	23	l.	l.	PROPN
admet-837	826	24	paredes	paredes	PROPN
admet-837	826	25	.	.	PUNCT
admet-837	827	1	experimental	experimental	ADJ
admet-837	827	2	densities	density	NOUN
admet-837	827	3	and	and	CCONJ
admet-837	827	4	speeds	speed	NOUN
admet-837	827	5	of	of	ADP
admet-837	827	6	sound	sound	NOUN
admet-837	827	7	of	of	ADP
admet-837	827	8	substituted	substitute	VERB
admet-837	827	9	phenols	phenol	NOUN
admet-837	827	10	and	and	CCONJ
admet-837	827	11	their	their	PRON
admet-837	827	12	modeling	modeling	NOUN
admet-837	827	13	with	with	ADP
admet-837	827	14	the	the	DET
admet-837	827	15	prigogine	prigogine	NOUN
admet-837	827	16	–	–	PUNCT
admet-837	827	17	flory	flory	ADJ
admet-837	827	18	–	–	PUNCT
admet-837	827	19	patterson	patterson	PROPN
admet-837	827	20	model	model	NOUN
admet-837	827	21	.	.	PUNCT
admet-837	828	1	j.	j.	PROPN
admet-837	828	2	chem	chem	PROPN
admet-837	828	3	.	.	PUNCT
admet-837	829	1	eng	eng	PROPN
admet-837	829	2	.	.	PROPN
admet-837	829	3	data	data	VERB
admet-837	829	4	58	58	NUM
admet-837	829	5	no	no	NOUN
admet-837	829	6	.	.	NOUN
admet-837	829	7	11	11	NUM
admet-837	829	8	(	(	PUNCT
admet-837	829	9	2013	2013	NUM
admet-837	829	10	)	)	PUNCT
admet-837	829	11	2925–2931	2925–2931	NUM
admet-837	829	12	.	.	PUNCT
admet-837	830	1	[	[	X
admet-837	830	2	107	107	NUM
admet-837	830	3	]	]	X
admet-837	830	4	r.	r.	PROPN
admet-837	830	5	rosal	rosal	PROPN
admet-837	830	6	,	,	PUNCT
admet-837	830	7	i.	i.	PROPN
admet-837	830	8	medina	medina	PROPN
admet-837	830	9	,	,	PUNCT
admet-837	830	10	e.	e.	PROPN
admet-837	830	11	forster	forster	PROPN
admet-837	830	12	,	,	PUNCT
admet-837	830	13	j.	j.	PROPN
admet-837	830	14	macinnes	macinnes	PROPN
admet-837	830	15	.	.	PUNCT
admet-837	831	1	viscosities	viscosity	NOUN
admet-837	831	2	and	and	CCONJ
admet-837	831	3	densities	density	NOUN
admet-837	831	4	for	for	ADP
admet-837	831	5	binary	binary	ADJ
admet-837	831	6	mixtures	mixture	NOUN
admet-837	831	7	of	of	ADP
admet-837	831	8	cresols	cresol	NOUN
admet-837	831	9	.	.	PUNCT
admet-837	832	1	fluid	fluid	ADJ
admet-837	832	2	phase	phase	NOUN
admet-837	832	3	equilibria	equilibrium	NOUN
admet-837	832	4	211	211	NUM
admet-837	832	5	no	no	NOUN
admet-837	832	6	.	.	NOUN
admet-837	832	7	2	2	NUM
admet-837	832	8	(	(	PUNCT
admet-837	832	9	2003	2003	NUM
admet-837	832	10	)	)	PUNCT
admet-837	832	11	143–150	143–150	NUM
admet-837	832	12	.	.	PUNCT
admet-837	833	1	[	[	X
admet-837	833	2	108	108	NUM
admet-837	833	3	]	]	PUNCT
admet-837	833	4	j.	j.	PROPN
admet-837	833	5	a.	a.	PROPN
admet-837	833	6	al	al	PROPN
admet-837	833	7	-	-	PROPN
admet-837	833	8	kandary	kandary	PROPN
admet-837	833	9	,	,	PUNCT
admet-837	833	10	a.	a.	PROPN
admet-837	833	11	s.	s.	PROPN
admet-837	833	12	al	al	PROPN
admet-837	833	13	-	-	PUNCT
admet-837	833	14	jimaz	jimaz	PROPN
admet-837	833	15	,	,	PUNCT
admet-837	833	16	a.-h	a.-h	PROPN
admet-837	833	17	.	.	PUNCT
admet-837	834	1	m.	m.	PROPN
admet-837	834	2	abdul	abdul	PROPN
admet-837	834	3	-	-	PUNCT
admet-837	834	4	latif	latif	PROPN
admet-837	834	5	.	.	PUNCT
admet-837	835	1	viscosities	viscosity	NOUN
admet-837	835	2	,	,	PUNCT
admet-837	835	3	densities	density	NOUN
admet-837	835	4	,	,	PUNCT
admet-837	835	5	and	and	CCONJ
admet-837	835	6	speeds	speed	NOUN
admet-837	835	7	of	of	ADP
admet-837	835	8	sound	sound	NOUN
admet-837	835	9	of	of	ADP
admet-837	835	10	binary	binary	ADJ
admet-837	835	11	mixtures	mixture	NOUN
admet-837	835	12	of	of	ADP
admet-837	835	13	benzene	benzene	NOUN
admet-837	835	14	,	,	PUNCT
admet-837	835	15	toluene	toluene	NOUN
admet-837	835	16	,	,	PUNCT
admet-837	835	17	o	o	NOUN
admet-837	835	18	-xylene	-xylene	PROPN
admet-837	835	19	,	,	PUNCT
admet-837	835	20	m	m	PROPN
admet-837	835	21	-xylene	-xylene	ADJ
admet-837	835	22	,	,	PUNCT
admet-837	835	23	p	p	NOUN
admet-837	835	24	-xylene	-xylene	PROPN
admet-837	835	25	,	,	PUNCT
admet-837	835	26	and	and	CCONJ
admet-837	835	27	mesitylene	mesitylene	VERB
admet-837	835	28	with	with	ADP
admet-837	835	29	anisole	anisole	NOUN
admet-837	835	30	at	at	ADP
admet-837	835	31	(	(	PUNCT
admet-837	835	32	288.15	288.15	NUM
admet-837	835	33	,	,	PUNCT
admet-837	835	34	293.15	293.15	NUM
admet-837	835	35	,	,	PUNCT
admet-837	835	36	298.15	298.15	NUM
admet-837	835	37	,	,	PUNCT
admet-837	835	38	and	and	CCONJ
admet-837	835	39	303.15	303.15	NUM
admet-837	835	40	)	)	PUNCT
admet-837	835	41	k.	k.	PROPN
admet-837	835	42	j.	j.	PROPN
admet-837	835	43	chem	chem	PROPN
admet-837	835	44	.	.	PUNCT
admet-837	836	1	eng	eng	PROPN
admet-837	836	2	.	.	PROPN
admet-837	837	1	data	data	VERB
admet-837	837	2	51	51	NUM
admet-837	837	3	no	no	NOUN
admet-837	837	4	.	.	PROPN
admet-837	837	5	6	6	NUM
admet-837	837	6	(	(	PUNCT
admet-837	837	7	2006	2006	NUM
admet-837	837	8	)	)	PUNCT
admet-837	837	9	2074–2082	2074–2082	NUM
admet-837	837	10	.	.	PUNCT
admet-837	838	1	[	[	X
admet-837	838	2	109	109	NUM
admet-837	838	3	]	]	PUNCT
admet-837	838	4	j.	j.	PROPN
admet-837	838	5	n.	n.	PROPN
admet-837	838	6	nayak	nayak	PROPN
admet-837	838	7	,	,	PUNCT
admet-837	838	8	m.	m.	NOUN
admet-837	838	9	i.	i.	PROPN
admet-837	838	10	aralaguppi	aralaguppi	PROPN
admet-837	838	11	,	,	PUNCT
admet-837	838	12	t.	t.	PROPN
admet-837	838	13	m.	m.	PROPN
admet-837	838	14	aminabhavi	aminabhavi	PROPN
admet-837	838	15	.	.	PUNCT
admet-837	839	1	density	density	NOUN
admet-837	839	2	,	,	PUNCT
admet-837	839	3	viscosity	viscosity	NOUN
admet-837	839	4	,	,	PUNCT
admet-837	839	5	refractive	refractive	ADJ
admet-837	839	6	index	index	NOUN
admet-837	839	7	,	,	PUNCT
admet-837	839	8	and	and	CCONJ
admet-837	839	9	speed	speed	NOUN
admet-837	839	10	of	of	ADP
admet-837	839	11	sound	sound	NOUN
admet-837	839	12	in	in	ADP
admet-837	839	13	the	the	DET
admet-837	839	14	binary	binary	ADJ
admet-837	839	15	mixtures	mixture	NOUN
admet-837	839	16	of	of	ADP
admet-837	839	17	ethyl	ethyl	PROPN
admet-837	839	18	chloroacetate	chloroacetate	NOUN
admet-837	839	19	with	with	ADP
admet-837	839	20	aromatic	aromatic	ADJ
admet-837	839	21	liquids	liquid	NOUN
admet-837	839	22	at	at	ADP
admet-837	839	23	298.15	298.15	NUM
admet-837	839	24	,	,	PUNCT
admet-837	839	25	303.15	303.15	NUM
admet-837	839	26	,	,	PUNCT
admet-837	839	27	and	and	CCONJ
admet-837	839	28	308.15	308.15	NUM
admet-837	839	29	k.	k.	PROPN
admet-837	839	30	j.	j.	PROPN
admet-837	839	31	chem	chem	PROPN
admet-837	839	32	.	.	PUNCT
admet-837	840	1	eng	eng	PROPN
admet-837	840	2	.	.	PROPN
admet-837	841	1	data	data	VERB
admet-837	841	2	47	47	NUM
admet-837	841	3	no	no	NOUN
admet-837	841	4	.	.	NOUN
admet-837	841	5	4	4	NUM
admet-837	841	6	(	(	PUNCT
admet-837	841	7	2002	2002	NUM
admet-837	841	8	)	)	PUNCT
admet-837	841	9	964–969	964–969	NUM
admet-837	841	10	.	.	PUNCT
admet-837	842	1	[	[	X
admet-837	842	2	110	110	NUM
admet-837	842	3	]	]	PUNCT
admet-837	842	4	m.	m.	NOUN
admet-837	842	5	a.	a.	NOUN
admet-837	842	6	varfolomeev	varfolomeev	PROPN
admet-837	842	7	,	,	PUNCT
admet-837	842	8	i.	i.	PROPN
admet-837	842	9	t.	t.	PROPN
admet-837	842	10	rakipov	rakipov	PROPN
admet-837	842	11	,	,	PUNCT
admet-837	842	12	b.	b.	PROPN
admet-837	842	13	n.	n.	PROPN
admet-837	842	14	solomonov	solomonov	PROPN
admet-837	842	15	,	,	PUNCT
admet-837	842	16	w.	w.	PROPN
admet-837	842	17	marczak	marczak	PROPN
admet-837	842	18	.	.	PUNCT
admet-837	843	1	speed	speed	NOUN
admet-837	843	2	of	of	ADP
admet-837	843	3	sound	sound	ADJ
admet-837	843	4	,	,	PUNCT
admet-837	843	5	density	density	NOUN
admet-837	843	6	,	,	PUNCT
admet-837	843	7	and	and	CCONJ
admet-837	843	8	related	relate	VERB
admet-837	843	9	thermodynamic	thermodynamic	ADJ
admet-837	843	10	excess	excess	ADJ
admet-837	843	11	properties	property	NOUN
admet-837	843	12	of	of	ADP
admet-837	843	13	binary	binary	ADJ
admet-837	843	14	mixtures	mixture	NOUN
admet-837	843	15	of	of	ADP
admet-837	843	16	2	2	NUM
admet-837	843	17	-	-	PUNCT
admet-837	843	18	pyrrolidone	pyrrolidone	NOUN
admet-837	843	19	and	and	CCONJ
admet-837	843	20	n	n	CCONJ
admet-837	843	21	-methyl-2	-methyl-2	NOUN
admet-837	843	22	-	-	PUNCT
admet-837	843	23	pyrrolidone	pyrrolidone	NOUN
admet-837	843	24	with	with	ADP
admet-837	843	25	acetonitrile	acetonitrile	NOUN
admet-837	843	26	and	and	CCONJ
admet-837	843	27	chloroform	chloroform	NOUN
admet-837	843	28	.	.	PUNCT
admet-837	844	1	j.	j.	PROPN
admet-837	844	2	chem	chem	PROPN
admet-837	844	3	.	.	PUNCT
admet-837	845	1	eng	eng	PROPN
admet-837	845	2	.	.	PROPN
admet-837	846	1	data	data	VERB
admet-837	846	2	61	61	NUM
admet-837	846	3	no	no	NOUN
admet-837	846	4	.	.	NOUN
admet-837	846	5	3	3	NUM
admet-837	846	6	(	(	PUNCT
admet-837	846	7	2016	2016	NUM
admet-837	846	8	)	)	PUNCT
admet-837	846	9	1032–1046	1032–1046	NUM
admet-837	846	10	.	.	PUNCT
admet-837	847	1	[	[	X
admet-837	847	2	111	111	NUM
admet-837	847	3	]	]	PUNCT
admet-837	847	4	m.	m.	NOUN
admet-837	847	5	a.	a.	NOUN
admet-837	847	6	varfolomeev	varfolomeev	PROPN
admet-837	847	7	,	,	PUNCT
admet-837	847	8	k.	k.	PROPN
admet-837	847	9	v.	v.	PROPN
admet-837	847	10	zaitseva	zaitseva	PROPN
admet-837	847	11	,	,	PUNCT
admet-837	847	12	i.	i.	PROPN
admet-837	847	13	t.	t.	PROPN
admet-837	847	14	rakipov	rakipov	PROPN
admet-837	847	15	,	,	PUNCT
admet-837	847	16	b.	b.	PROPN
admet-837	847	17	n.	n.	PROPN
admet-837	847	18	solomonov	solomonov	PROPN
admet-837	847	19	,	,	PUNCT
admet-837	847	20	w.	w.	PROPN
admet-837	847	21	marczak	marczak	PROPN
admet-837	847	22	.	.	PUNCT
admet-837	848	1	speed	speed	NOUN
admet-837	848	2	of	of	ADP
admet-837	848	3	sound	sound	ADJ
admet-837	848	4	,	,	PUNCT
admet-837	848	5	density	density	NOUN
admet-837	848	6	,	,	PUNCT
admet-837	848	7	and	and	CCONJ
admet-837	848	8	related	relate	VERB
admet-837	848	9	thermodynamic	thermodynamic	ADJ
admet-837	848	10	excess	excess	ADJ
admet-837	848	11	properties	property	NOUN
admet-837	848	12	of	of	ADP
admet-837	848	13	binary	binary	ADJ
admet-837	848	14	mixtures	mixture	NOUN
admet-837	848	15	of	of	ADP
admet-837	848	16	butan-2	butan-2	NOUN
admet-837	848	17	-	-	NOUN
admet-837	848	18	one	one	NUM
admet-837	848	19	with	with	ADP
admet-837	848	20	c1	c1	NOUN
admet-837	848	21	–	–	PUNCT
admet-837	848	22	c4	c4	NOUN
admet-837	848	23	n	n	CCONJ
admet-837	848	24	-alkanols	-alkanol	NOUN
admet-837	848	25	and	and	CCONJ
admet-837	848	26	chloroform	chloroform	NOUN
admet-837	848	27	.	.	PUNCT
admet-837	849	1	j.	j.	PROPN
admet-837	849	2	chem	chem	PROPN
admet-837	849	3	.	.	PUNCT
admet-837	850	1	eng	eng	PROPN
admet-837	850	2	.	.	PROPN
admet-837	851	1	data	data	VERB
admet-837	851	2	59	59	NUM
admet-837	851	3	no	no	NOUN
admet-837	851	4	.	.	PROPN
admet-837	851	5	12	12	NUM
admet-837	851	6	(	(	PUNCT
admet-837	851	7	2014	2014	NUM
admet-837	851	8	)	)	PUNCT
admet-837	851	9	4118–4132	4118–4132	NUM
admet-837	851	10	.	.	PUNCT
admet-837	852	1	[	[	X
admet-837	852	2	112	112	NUM
admet-837	852	3	]	]	PUNCT
admet-837	852	4	t.	t.	PROPN
admet-837	852	5	m.	m.	NOUN
admet-837	852	6	aminabhavi	aminabhavi	PROPN
admet-837	852	7	,	,	PUNCT
admet-837	852	8	k.	k.	PROPN
admet-837	852	9	banerjee	banerjee	PROPN
admet-837	852	10	.	.	PUNCT
admet-837	853	1	density	density	NOUN
admet-837	853	2	,	,	PUNCT
admet-837	853	3	viscosity	viscosity	NOUN
admet-837	853	4	,	,	PUNCT
admet-837	853	5	refractive	refractive	ADJ
admet-837	853	6	index	index	NOUN
admet-837	853	7	,	,	PUNCT
admet-837	853	8	and	and	CCONJ
admet-837	853	9	speed	speed	NOUN
admet-837	853	10	of	of	ADP
admet-837	853	11	sound	sound	NOUN
admet-837	853	12	in	in	ADP
admet-837	853	13	binary	binary	ADJ
admet-837	853	14	mixtures	mixture	NOUN
admet-837	853	15	of	of	ADP
admet-837	853	16	dimethyl	dimethyl	NOUN
admet-837	853	17	carbonate	carbonate	NOUN
admet-837	853	18	with	with	ADP
admet-837	853	19	methanol	methanol	NOUN
admet-837	853	20	,	,	PUNCT
admet-837	853	21	chloroform	chloroform	NOUN
admet-837	853	22	,	,	PUNCT
admet-837	853	23	carbon	carbon	NOUN
admet-837	853	24	tetrachloride	tetrachloride	NOUN
admet-837	853	25	,	,	PUNCT
admet-837	853	26	cyclohexane	cyclohexane	NOUN
admet-837	853	27	,	,	PUNCT
admet-837	853	28	and	and	CCONJ
admet-837	853	29	dichloromethane	dichloromethane	NOUN
admet-837	853	30	in	in	ADP
admet-837	853	31	the	the	DET
admet-837	853	32	temperature	temperature	NOUN
admet-837	853	33	interval	interval	NOUN
admet-837	853	34	(	(	PUNCT
admet-837	853	35	298.15−308.15	298.15−308.15	PROPN
admet-837	853	36	)	)	PUNCT
admet-837	853	37	k.	k.	PROPN
admet-837	853	38	j.	j.	PROPN
admet-837	853	39	chem	chem	PROPN
admet-837	853	40	.	.	PUNCT
admet-837	854	1	eng	eng	PROPN
admet-837	854	2	.	.	PROPN
admet-837	855	1	data	data	VERB
admet-837	855	2	43	43	NUM
admet-837	855	3	no	no	NOUN
admet-837	855	4	.	.	PROPN
admet-837	855	5	6	6	NUM
admet-837	855	6	(	(	PUNCT
admet-837	855	7	1998	1998	NUM
admet-837	855	8	)	)	PUNCT
admet-837	855	9	1096–1101	1096–1101	NUM
admet-837	855	10	.	.	PUNCT
admet-837	856	1	[	[	X
admet-837	856	2	113	113	NUM
admet-837	856	3	]	]	PUNCT
admet-837	856	4	j.	j.	PROPN
admet-837	856	5	n.	n.	PROPN
admet-837	856	6	nayak	nayak	PROPN
admet-837	856	7	,	,	PUNCT
admet-837	856	8	m.	m.	NOUN
admet-837	856	9	i.	i.	PROPN
admet-837	856	10	aralaguppi	aralaguppi	PROPN
admet-837	856	11	,	,	PUNCT
admet-837	856	12	t.	t.	PROPN
admet-837	856	13	m.	m.	PROPN
admet-837	856	14	aminabhavi	aminabhavi	PROPN
admet-837	856	15	.	.	PUNCT
admet-837	857	1	density	density	NOUN
admet-837	857	2	,	,	PUNCT
admet-837	857	3	viscosity	viscosity	NOUN
admet-837	857	4	,	,	PUNCT
admet-837	857	5	refractive	refractive	ADJ
admet-837	857	6	index	index	NOUN
admet-837	857	7	,	,	PUNCT
admet-837	857	8	and	and	CCONJ
admet-837	857	9	speed	speed	NOUN
admet-837	857	10	of	of	ADP
admet-837	857	11	sound	sound	NOUN
admet-837	857	12	in	in	ADP
admet-837	857	13	the	the	DET
admet-837	857	14	binary	binary	ADJ
admet-837	857	15	mixtures	mixture	NOUN
admet-837	857	16	of	of	ADP
admet-837	857	17	ethyl	ethyl	PROPN
admet-837	857	18	chloroacetate	chloroacetate	NOUN
admet-837	857	19	+	+	CCONJ
admet-837	857	20	cyclohexanone	cyclohexanone	ADJ
admet-837	857	21	,	,	PUNCT
admet-837	857	22	+	+	CCONJ
admet-837	857	23	chlorobenzene	chlorobenzene	NOUN
admet-837	857	24	,	,	PUNCT
admet-837	857	25	+	+	NUM
admet-837	857	26	bromobenzene	bromobenzene	NOUN
admet-837	857	27	,	,	PUNCT
admet-837	857	28	or	or	CCONJ
admet-837	857	29	+	+	CCONJ
admet-837	857	30	benzyl	benzyl	NOUN
admet-837	857	31	alcohol	alcohol	NOUN
admet-837	857	32	at	at	ADP
admet-837	857	33	(	(	PUNCT
admet-837	857	34	298.15	298.15	NUM
admet-837	857	35	,	,	PUNCT
admet-837	857	36	303.15	303.15	NUM
admet-837	857	37	,	,	PUNCT
admet-837	857	38	and	and	CCONJ
admet-837	857	39	308.15	308.15	NUM
admet-837	857	40	)	)	PUNCT
admet-837	857	41	k.	k.	PROPN
admet-837	857	42	j.	j.	PROPN
admet-837	857	43	chem	chem	PROPN
admet-837	857	44	.	.	PUNCT
admet-837	858	1	eng	eng	PROPN
admet-837	858	2	.	.	PROPN
admet-837	859	1	data	data	VERB
admet-837	859	2	48	48	NUM
admet-837	859	3	no	no	NOUN
admet-837	859	4	.	.	PROPN
admet-837	859	5	3	3	NUM
admet-837	859	6	(	(	PUNCT
admet-837	859	7	2003	2003	NUM
admet-837	859	8	)	)	PUNCT
admet-837	860	1	628–631	628–631	NUM
admet-837	860	2	.	.	PUNCT
admet-837	861	1	[	[	X
admet-837	861	2	114	114	NUM
admet-837	861	3	]	]	PUNCT
admet-837	861	4	g.	g.	PROPN
admet-837	861	5	a.	a.	NOUN
admet-837	861	6	torín	torín	PROPN
admet-837	861	7	-	-	PUNCT
admet-837	861	8	ollarves	ollarve	NOUN
admet-837	861	9	,	,	PUNCT
admet-837	861	10	j.	j.	PROPN
admet-837	861	11	j.	j.	PROPN
admet-837	861	12	segovia	segovia	PROPN
admet-837	861	13	,	,	PUNCT
admet-837	861	14	m.	m.	NOUN
admet-837	861	15	c.	c.	PROPN
admet-837	861	16	martín	martín	PROPN
admet-837	861	17	,	,	PUNCT
admet-837	861	18	m.	m.	NOUN
admet-837	861	19	a.	a.	NOUN
admet-837	861	20	villamañán	villamañán	NOUN
admet-837	861	21	.	.	PUNCT
admet-837	862	1	density	density	NOUN
admet-837	862	2	,	,	PUNCT
admet-837	862	3	viscosity	viscosity	NOUN
admet-837	862	4	,	,	PUNCT
admet-837	862	5	and	and	CCONJ
admet-837	862	6	isobaric	isobaric	ADJ
admet-837	862	7	heat	heat	NOUN
admet-837	862	8	capacity	capacity	NOUN
admet-837	862	9	of	of	ADP
admet-837	862	10	the	the	DET
admet-837	862	11	mixture	mixture	NOUN
admet-837	862	12	(	(	PUNCT
admet-837	862	13	1	1	NUM
admet-837	862	14	-	-	PUNCT
admet-837	862	15	butanol	butanol	NOUN
admet-837	862	16	+	+	CCONJ
admet-837	862	17	1	1	NUM
admet-837	862	18	-	-	PUNCT
admet-837	862	19	hexene	hexene	NOUN
admet-837	862	20	)	)	PUNCT
admet-837	862	21	.	.	PUNCT
admet-837	863	1	j.	j.	PROPN
admet-837	863	2	chem	chem	PROPN
admet-837	863	3	.	.	PUNCT
admet-837	864	1	eng	eng	PROPN
admet-837	864	2	.	.	PROPN
admet-837	864	3	data	data	VERB
admet-837	864	4	58	58	NUM
admet-837	864	5	no	no	NOUN
admet-837	864	6	.	.	PROPN
admet-837	865	1	10	10	NUM
admet-837	865	2	(	(	PUNCT
admet-837	865	3	2013	2013	NUM
admet-837	865	4	)	)	PUNCT
admet-837	865	5	2717–2723	2717–2723	NUM
admet-837	865	6	.	.	PUNCT
admet-837	866	1	[	[	X
admet-837	866	2	115	115	NUM
admet-837	866	3	]	]	PUNCT
admet-837	866	4	a.	a.	NOUN
admet-837	866	5	m.	m.	PROPN
admet-837	866	6	kerimov	kerimov	PROPN
admet-837	866	7	,	,	PUNCT
admet-837	866	8	t.	t.	PROPN
admet-837	866	9	a.	a.	PROPN
admet-837	866	10	apaev	apaev	PROPN
admet-837	866	11	.	.	PUNCT
admet-837	867	1	experimental	experimental	ADJ
admet-837	867	2	values	value	NOUN
admet-837	867	3	of	of	ADP
admet-837	867	4	density	density	NOUN
admet-837	867	5	of	of	ADP
admet-837	867	6	1	1	NUM
admet-837	867	7	-	-	PUNCT
admet-837	867	8	hexene,1	hexene,1	NOUN
admet-837	867	9	-	-	PUNCT
admet-837	867	10	octene	octene	NOUN
admet-837	867	11	,	,	PUNCT
admet-837	867	12	cyclohexene	cyclohexene	NOUN
admet-837	867	13	,	,	PUNCT
admet-837	867	14	cyclohexane	cyclohexane	NOUN
admet-837	867	15	and	and	CCONJ
admet-837	867	16	methylcyclohexane	methylcyclohexane	NOUN
admet-837	867	17	in	in	ADP
admet-837	867	18	dependence	dependence	NOUN
admet-837	867	19	on	on	ADP
admet-837	867	20	temperature	temperature	NOUN
admet-837	867	21	and	and	CCONJ
admet-837	867	22	pressure	pressure	NOUN
admet-837	867	23	.	.	PUNCT
admet-837	868	1	teplofiz.svoistva	teplofiz.svoistva	PROPN
admet-837	868	2	vesh.mater	vesh.mater	NOUN
admet-837	868	3	.	.	PUNCT
admet-837	869	1	(	(	PUNCT
admet-837	869	2	1972	1972	NUM
admet-837	869	3	)	)	PUNCT
admet-837	869	4	26–46	26–46	NUM
admet-837	869	5	.	.	PUNCT
admet-837	870	1	[	[	X
admet-837	870	2	116	116	X
admet-837	870	3	]	]	X
admet-837	870	4	d.	d.	PROPN
admet-837	870	5	i.	i.	PROPN
admet-837	870	6	sagdeev	sagdeev	PROPN
admet-837	870	7	,	,	PUNCT
admet-837	870	8	m.	m.	NOUN
admet-837	870	9	g.	g.	PROPN
admet-837	870	10	fomina	fomina	PROPN
admet-837	870	11	,	,	PUNCT
admet-837	870	12	g.	g.	PROPN
admet-837	870	13	k.	k.	PROPN
admet-837	870	14	mukhamedzyanov	mukhamedzyanov	PROPN
admet-837	870	15	,	,	PUNCT
admet-837	870	16	i.	i.	PROPN
admet-837	870	17	m.	m.	PROPN
admet-837	870	18	abdulagatov	abdulagatov	PROPN
admet-837	870	19	.	.	PUNCT
admet-837	871	1	experimental	experimental	ADJ
admet-837	871	2	study	study	NOUN
admet-837	871	3	and	and	CCONJ
admet-837	871	4	correlation	correlation	NOUN
admet-837	871	5	models	model	NOUN
admet-837	871	6	of	of	ADP
admet-837	871	7	the	the	DET
admet-837	871	8	density	density	NOUN
admet-837	871	9	and	and	CCONJ
admet-837	871	10	viscosity	viscosity	NOUN
admet-837	871	11	of	of	ADP
admet-837	871	12	1	1	NUM
admet-837	871	13	-	-	PUNCT
admet-837	871	14	hexene	hexene	NOUN
admet-837	871	15	and	and	CCONJ
admet-837	871	16	1	1	NUM
admet-837	871	17	-	-	PUNCT
admet-837	871	18	heptene	heptene	ADJ
admet-837	871	19	at	at	ADP
admet-837	871	20	temperatures	temperature	NOUN
admet-837	871	21	from	from	ADP
admet-837	871	22	(	(	PUNCT
admet-837	871	23	298	298	NUM
admet-837	871	24	to	to	PART
admet-837	871	25	473	473	NUM
admet-837	871	26	)	)	PUNCT
admet-837	871	27	k	k	NOUN
admet-837	871	28	and	and	CCONJ
admet-837	871	29	pressures	pressure	NOUN
admet-837	871	30	up	up	ADP
admet-837	871	31	to	to	ADP
admet-837	871	32	245	245	NUM
admet-837	871	33	mpa	mpa	NOUN
admet-837	871	34	.	.	PUNCT
admet-837	872	1	j.	j.	PROPN
admet-837	872	2	chem	chem	PROPN
admet-837	872	3	.	.	PUNCT
admet-837	873	1	eng	eng	PROPN
admet-837	873	2	.	.	PROPN
admet-837	874	1	data	data	VERB
admet-837	874	2	59	59	NUM
admet-837	874	3	no	no	NOUN
admet-837	874	4	.	.	NOUN
admet-837	874	5	4	4	NUM
admet-837	874	6	(	(	PUNCT
admet-837	874	7	2014	2014	NUM
admet-837	874	8	)	)	PUNCT
admet-837	874	9	1105–1119	1105–1119	NUM
admet-837	874	10	.	.	PUNCT
admet-837	875	1	[	[	X
admet-837	875	2	117	117	NUM
admet-837	875	3	]	]	PUNCT
admet-837	875	4	j.	j.	PROPN
admet-837	875	5	n.	n.	PROPN
admet-837	875	6	nayak	nayak	PROPN
admet-837	875	7	,	,	PUNCT
admet-837	875	8	m.	m.	NOUN
admet-837	875	9	i.	i.	PROPN
admet-837	875	10	aralaguppi	aralaguppi	PROPN
admet-837	875	11	,	,	PUNCT
admet-837	875	12	u.	u.	PROPN
admet-837	875	13	s.	s.	PROPN
admet-837	875	14	toti	toti	PROPN
admet-837	875	15	,	,	PUNCT
admet-837	875	16	t.	t.	PROPN
admet-837	875	17	m.	m.	PROPN
admet-837	875	18	aminabhavi	aminabhavi	PROPN
admet-837	875	19	.	.	PUNCT
admet-837	876	1	density	density	NOUN
admet-837	876	2	,	,	PUNCT
admet-837	876	3	viscosity	viscosity	NOUN
admet-837	876	4	,	,	PUNCT
admet-837	876	5	refractive	refractive	ADJ
admet-837	876	6	index	index	NOUN
admet-837	876	7	,	,	PUNCT
admet-837	876	8	and	and	CCONJ
admet-837	876	9	speed	speed	NOUN
admet-837	876	10	of	of	ADP
admet-837	876	11	sound	sound	NOUN
admet-837	876	12	in	in	ADP
admet-837	876	13	the	the	DET
admet-837	876	14	binary	binary	ADJ
admet-837	876	15	mixtures	mixture	NOUN
admet-837	876	16	of	of	ADP
admet-837	876	17	trin	trin	PROPN
admet-837	876	18	-butylamine	-butylamine	PROPN
admet-837	876	19	+	+	CCONJ
admet-837	876	20	triethylamine	triethylamine	NOUN
admet-837	876	21	,	,	PUNCT
admet-837	876	22	+	+	CCONJ
admet-837	876	23	tetrahydrofuran	tetrahydrofuran	NOUN
admet-837	876	24	,	,	PUNCT
admet-837	876	25	+	+	CCONJ
admet-837	876	26	admet	admet	PROPN
admet-837	876	27	&	&	CCONJ
admet-837	876	28	dmpk	dmpk	PROPN
admet-837	876	29	8(3	8(3	NUM
admet-837	876	30	)	)	PUNCT
admet-837	876	31	(	(	PUNCT
admet-837	876	32	2020	2020	NUM
admet-837	876	33	)	)	PUNCT
admet-837	876	34	274	274	NUM
admet-837	876	35	-	-	SYM
admet-837	876	36	296	296	NUM
admet-837	876	37	gaff	gaff	NOUN
admet-837	876	38	/	/	SYM
admet-837	876	39	ipolq	ipolq	NOUN
admet-837	876	40	-	-	PUNCT
admet-837	876	41	mod+lj	mod+lj	NOUN
admet-837	876	42	-	-	NOUN
admet-837	876	43	fit	fit	ADJ
admet-837	876	44	for	for	ADP
admet-837	876	45	solvation	solvation	NOUN
admet-837	876	46	free	free	ADJ
admet-837	876	47	energy	energy	NOUN
admet-837	876	48	predictions	prediction	NOUN
admet-837	876	49	doi	doi	NOUN
admet-837	876	50	:	:	PUNCT
admet-837	876	51	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	NOUN
admet-837	876	52	295	295	NUM
admet-837	876	53	tetradecane	tetradecane	NOUN
admet-837	876	54	,	,	PUNCT
admet-837	876	55	+	+	CCONJ
admet-837	876	56	tetrachloroethylene	tetrachloroethylene	NOUN
admet-837	876	57	,	,	PUNCT
admet-837	876	58	+	+	CCONJ
admet-837	876	59	pyridine	pyridine	NOUN
admet-837	876	60	,	,	PUNCT
admet-837	876	61	or	or	CCONJ
admet-837	876	62	+	+	NUM
admet-837	876	63	trichloroethylene	trichloroethylene	NOUN
admet-837	876	64	at	at	ADP
admet-837	876	65	(	(	PUNCT
admet-837	876	66	298.15	298.15	NUM
admet-837	876	67	,	,	PUNCT
admet-837	876	68	303.15	303.15	NUM
admet-837	876	69	,	,	PUNCT
admet-837	876	70	and	and	CCONJ
admet-837	876	71	308.15	308.15	NUM
admet-837	876	72	)	)	PUNCT
admet-837	876	73	k.	k.	PROPN
admet-837	876	74	j.	j.	PROPN
admet-837	876	75	chem	chem	PROPN
admet-837	876	76	.	.	PUNCT
admet-837	877	1	eng	eng	PROPN
admet-837	877	2	.	.	PROPN
admet-837	878	1	data	data	VERB
admet-837	878	2	48	48	NUM
admet-837	878	3	no	no	NOUN
admet-837	878	4	.	.	PROPN
admet-837	878	5	6	6	NUM
admet-837	878	6	(	(	PUNCT
admet-837	878	7	2003	2003	NUM
admet-837	878	8	)	)	PUNCT
admet-837	878	9	1483–1488	1483–1488	NUM
admet-837	878	10	.	.	PUNCT
admet-837	879	1	[	[	X
admet-837	879	2	118	118	NUM
admet-837	879	3	]	]	PUNCT
admet-837	879	4	l.-c	l.-c	NOUN
admet-837	879	5	.	.	PUNCT
admet-837	880	1	wang	wang	PROPN
admet-837	880	2	,	,	PUNCT
admet-837	880	3	h.	h.	PROPN
admet-837	880	4	ding	ding	PROPN
admet-837	880	5	,	,	PUNCT
admet-837	880	6	j.-h	j.-h	PROPN
admet-837	880	7	.	.	PUNCT
admet-837	881	1	zhao	zhao	NOUN
admet-837	881	2	,	,	PUNCT
admet-837	881	3	c.-y	c.-y	NOUN
admet-837	881	4	.	.	PUNCT
admet-837	882	1	song	song	NOUN
admet-837	882	2	,	,	PUNCT
admet-837	882	3	j.-s	j.-s	PROPN
admet-837	882	4	.	.	PUNCT
admet-837	883	1	wang	wang	PROPN
admet-837	883	2	.	.	PUNCT
admet-837	884	1	density	density	NOUN
admet-837	884	2	and	and	CCONJ
admet-837	884	3	viscosity	viscosity	NOUN
admet-837	884	4	of	of	ADP
admet-837	884	5	(	(	PUNCT
admet-837	884	6	4	4	NUM
admet-837	884	7	-	-	PUNCT
admet-837	884	8	picoline	picoline	NOUN
admet-837	884	9	+	+	CCONJ
admet-837	884	10	water	water	NOUN
admet-837	884	11	)	)	PUNCT
admet-837	884	12	binary	binary	ADJ
admet-837	884	13	mixtures	mixture	NOUN
admet-837	884	14	from	from	ADP
admet-837	884	15	t	t	PROPN
admet-837	884	16	=	=	PUNCT
admet-837	884	17	(	(	PUNCT
admet-837	884	18	298.15	298.15	NUM
admet-837	884	19	to	to	ADP
admet-837	884	20	338.15	338.15	NUM
admet-837	884	21	)	)	PUNCT
admet-837	884	22	k.	k.	PROPN
admet-837	884	23	j.	j.	PROPN
admet-837	884	24	chem	chem	PROPN
admet-837	884	25	.	.	PUNCT
admet-837	885	1	eng	eng	PROPN
admet-837	885	2	.	.	PROPN
admet-837	886	1	data	data	VERB
admet-837	886	2	54	54	NUM
admet-837	886	3	no	no	NOUN
admet-837	886	4	.	.	NOUN
admet-837	886	5	3	3	NUM
admet-837	886	6	(	(	PUNCT
admet-837	886	7	2009	2009	NUM
admet-837	886	8	)	)	PUNCT
admet-837	886	9	1000–1003	1000–1003	NUM
admet-837	886	10	.	.	PUNCT
admet-837	887	1	[	[	X
admet-837	887	2	119	119	NUM
admet-837	887	3	]	]	X
admet-837	887	4	w.	w.	PROPN
admet-837	887	5	marczak	marczak	PROPN
admet-837	887	6	.	.	PUNCT
admet-837	888	1	speed	speed	NOUN
admet-837	888	2	of	of	ADP
admet-837	888	3	ultrasound	ultrasound	NOUN
admet-837	888	4	,	,	PUNCT
admet-837	888	5	density	density	NOUN
admet-837	888	6	,	,	PUNCT
admet-837	888	7	and	and	CCONJ
admet-837	888	8	adiabatic	adiabatic	ADJ
admet-837	888	9	compressibility	compressibility	NOUN
admet-837	888	10	for	for	ADP
admet-837	888	11	3	3	NUM
admet-837	888	12	-	-	PUNCT
admet-837	888	13	methylpyridine	methylpyridine	NOUN
admet-837	888	14	+	+	CCONJ
admet-837	888	15	heavy	heavy	ADJ
admet-837	888	16	water	water	NOUN
admet-837	888	17	in	in	ADP
admet-837	888	18	the	the	DET
admet-837	888	19	temperature	temperature	NOUN
admet-837	888	20	range	range	NOUN
admet-837	888	21	293−313	293−313	PROPN
admet-837	888	22	k.	k.	PROPN
admet-837	888	23	j.	j.	PROPN
admet-837	888	24	chem	chem	PROPN
admet-837	888	25	.	.	PUNCT
admet-837	889	1	eng	eng	PROPN
admet-837	889	2	.	.	PROPN
admet-837	890	1	data	data	VERB
admet-837	890	2	41	41	NUM
admet-837	890	3	no	no	NOUN
admet-837	890	4	.	.	PROPN
admet-837	890	5	6	6	NUM
admet-837	890	6	(	(	PUNCT
admet-837	890	7	1996	1996	NUM
admet-837	890	8	)	)	PUNCT
admet-837	890	9	1462–1465	1462–1465	NUM
admet-837	890	10	.	.	PUNCT
admet-837	891	1	[	[	X
admet-837	891	2	120	120	NUM
admet-837	891	3	]	]	X
admet-837	891	4	g.	g.	PROPN
admet-837	891	5	i.	i.	PROPN
admet-837	891	6	egorov	egorov	PROPN
admet-837	891	7	,	,	PUNCT
admet-837	891	8	d.	d.	PROPN
admet-837	891	9	m.	m.	PROPN
admet-837	891	10	makarov	makarov	PROPN
admet-837	891	11	.	.	PUNCT
admet-837	892	1	densities	density	NOUN
admet-837	892	2	and	and	CCONJ
admet-837	892	3	molar	molar	ADJ
admet-837	892	4	isobaric	isobaric	ADJ
admet-837	892	5	thermal	thermal	ADJ
admet-837	892	6	expansions	expansion	NOUN
admet-837	892	7	of	of	ADP
admet-837	892	8	the	the	DET
admet-837	892	9	water	water	NOUN
admet-837	892	10	+	+	CCONJ
admet-837	892	11	formamide	formamide	ADJ
admet-837	892	12	mixture	mixture	NOUN
admet-837	892	13	over	over	ADP
admet-837	892	14	the	the	DET
admet-837	892	15	temperature	temperature	NOUN
admet-837	892	16	range	range	NOUN
admet-837	892	17	from	from	ADP
admet-837	892	18	274.15	274.15	NUM
admet-837	892	19	to	to	ADP
admet-837	892	20	333.15	333.15	NUM
admet-837	892	21	k	k	NOUN
admet-837	892	22	at	at	ADP
admet-837	892	23	atmospheric	atmospheric	ADJ
admet-837	892	24	pressure	pressure	NOUN
admet-837	892	25	.	.	PUNCT
admet-837	893	1	j.	j.	PROPN
admet-837	893	2	chem	chem	PROPN
admet-837	893	3	.	.	PUNCT
admet-837	894	1	eng	eng	PROPN
admet-837	894	2	.	.	PROPN
admet-837	895	1	data	data	VERB
admet-837	895	2	62	62	NUM
admet-837	895	3	no	no	NOUN
admet-837	895	4	.	.	NOUN
admet-837	895	5	4	4	NUM
admet-837	895	6	(	(	PUNCT
admet-837	895	7	2017	2017	NUM
admet-837	895	8	)	)	PUNCT
admet-837	895	9	1247–1256	1247–1256	NUM
admet-837	895	10	.	.	PUNCT
admet-837	896	1	[	[	X
admet-837	896	2	121	121	NUM
admet-837	896	3	]	]	PUNCT
admet-837	896	4	j.	j.	PROPN
admet-837	896	5	m.	m.	PROPN
admet-837	896	6	bernal	bernal	PROPN
admet-837	896	7	-	-	PUNCT
admet-837	896	8	garcía	garcía	ADJ
admet-837	896	9	,	,	PUNCT
admet-837	896	10	a.	a.	NOUN
admet-837	896	11	guzmán	guzmán	NOUN
admet-837	896	12	-	-	PUNCT
admet-837	896	13	lópez	lópez	NOUN
admet-837	896	14	,	,	PUNCT
admet-837	896	15	a.	a.	PROPN
admet-837	896	16	cabrales	cabrales	PROPN
admet-837	896	17	-	-	PUNCT
admet-837	896	18	torres	torre	NOUN
admet-837	896	19	,	,	PUNCT
admet-837	896	20	a.	a.	PROPN
admet-837	896	21	estrada	estrada	PROPN
admet-837	896	22	-	-	PUNCT
admet-837	896	23	baltazar	baltazar	PROPN
admet-837	896	24	,	,	PUNCT
admet-837	896	25	g.	g.	PROPN
admet-837	896	26	a.	a.	PROPN
admet-837	896	27	iglesias	iglesias	PROPN
admet-837	896	28	-	-	PUNCT
admet-837	896	29	silva	silva	NOUN
admet-837	896	30	.	.	PUNCT
admet-837	897	1	densities	density	NOUN
admet-837	897	2	and	and	CCONJ
admet-837	897	3	viscosities	viscosity	NOUN
admet-837	897	4	of	of	ADP
admet-837	897	5	(	(	PUNCT
admet-837	897	6	n	n	X
admet-837	897	7	,	,	PUNCT
admet-837	897	8	n	n	NOUN
admet-837	897	9	-dimethylformamide	-dimethylformamide	VERB
admet-837	897	10	+	+	CCONJ
admet-837	897	11	water	water	NOUN
admet-837	897	12	)	)	PUNCT
admet-837	897	13	at	at	ADP
admet-837	897	14	atmospheric	atmospheric	ADJ
admet-837	897	15	pressure	pressure	NOUN
admet-837	897	16	from	from	ADP
admet-837	897	17	(	(	PUNCT
admet-837	897	18	283.15	283.15	NUM
admet-837	897	19	to	to	ADP
admet-837	897	20	353.15	353.15	NUM
admet-837	897	21	)	)	PUNCT
admet-837	897	22	k.	k.	PROPN
admet-837	897	23	j.	j.	PROPN
admet-837	897	24	chem	chem	PROPN
admet-837	897	25	.	.	PUNCT
admet-837	898	1	eng	eng	PROPN
admet-837	898	2	.	.	PROPN
admet-837	899	1	data	data	PROPN
admet-837	899	2	53	53	NUM
admet-837	899	3	no	no	NOUN
admet-837	899	4	.	.	NOUN
admet-837	899	5	4	4	NUM
admet-837	899	6	(	(	PUNCT
admet-837	899	7	2008	2008	NUM
admet-837	899	8	)	)	PUNCT
admet-837	899	9	1024–1027	1024–1027	NUM
admet-837	899	10	.	.	PUNCT
admet-837	900	1	[	[	X
admet-837	900	2	122	122	NUM
admet-837	900	3	]	]	PUNCT
admet-837	900	4	s.	s.	PROPN
admet-837	900	5	mrad	mrad	PROPN
admet-837	900	6	,	,	PUNCT
admet-837	900	7	c.	c.	PROPN
admet-837	900	8	lafuente	lafuente	PROPN
admet-837	900	9	,	,	PUNCT
admet-837	900	10	m.	m.	NOUN
admet-837	900	11	hichri	hichri	PROPN
admet-837	900	12	,	,	PUNCT
admet-837	900	13	i.	i.	PROPN
admet-837	900	14	khattech	khattech	PROPN
admet-837	900	15	.	.	PUNCT
admet-837	901	1	density	density	NOUN
admet-837	901	2	,	,	PUNCT
admet-837	901	3	speed	speed	NOUN
admet-837	901	4	of	of	ADP
admet-837	901	5	sound	sound	ADJ
admet-837	901	6	,	,	PUNCT
admet-837	901	7	refractive	refractive	ADJ
admet-837	901	8	index	index	NOUN
admet-837	901	9	,	,	PUNCT
admet-837	901	10	and	and	CCONJ
admet-837	901	11	viscosity	viscosity	NOUN
admet-837	901	12	of	of	ADP
admet-837	901	13	the	the	DET
admet-837	901	14	binary	binary	ADJ
admet-837	901	15	mixtures	mixture	NOUN
admet-837	901	16	of	of	ADP
admet-837	901	17	n	n	CCONJ
admet-837	901	18	,	,	PUNCT
admet-837	901	19	n	n	X
admet-837	901	20	-dimethylacetamide	-dimethylacetamide	VERB
admet-837	901	21	with	with	ADP
admet-837	901	22	methanol	methanol	NOUN
admet-837	901	23	and	and	CCONJ
admet-837	901	24	ethanol	ethanol	NOUN
admet-837	901	25	.	.	PUNCT
admet-837	902	1	j.	j.	PROPN
admet-837	902	2	chem	chem	PROPN
admet-837	902	3	.	.	PUNCT
admet-837	903	1	eng	eng	PROPN
admet-837	903	2	.	.	PROPN
admet-837	904	1	data	data	VERB
admet-837	904	2	61	61	NUM
admet-837	904	3	no	no	NOUN
admet-837	904	4	.	.	NOUN
admet-837	904	5	9	9	NUM
admet-837	904	6	(	(	PUNCT
admet-837	904	7	2016	2016	NUM
admet-837	904	8	)	)	PUNCT
admet-837	904	9	2946–2953	2946–2953	NUM
admet-837	904	10	.	.	PUNCT
admet-837	905	1	[	[	X
admet-837	905	2	123	123	NUM
admet-837	905	3	]	]	PUNCT
admet-837	905	4	a.	a.	NOUN
admet-837	905	5	a.	a.	NOUN
admet-837	905	6	dyshin	dyshin	PROPN
admet-837	905	7	,	,	PUNCT
admet-837	905	8	o.	o.	PROPN
admet-837	905	9	v.	v.	PROPN
admet-837	905	10	eliseeva	eliseeva	PROPN
admet-837	905	11	,	,	PUNCT
admet-837	905	12	m.	m.	NOUN
admet-837	905	13	g.	g.	PROPN
admet-837	905	14	kiselev	kiselev	PROPN
admet-837	905	15	.	.	PUNCT
admet-837	906	1	density	density	NOUN
admet-837	906	2	and	and	CCONJ
admet-837	906	3	viscosity	viscosity	NOUN
admet-837	906	4	of	of	ADP
admet-837	906	5	n	n	PRON
admet-837	906	6	-methylacetamide	-methylacetamide	NOUN
admet-837	906	7	–	–	PUNCT
admet-837	906	8	calcium	calcium	NOUN
admet-837	906	9	chloride	chloride	NOUN
admet-837	906	10	mixtures	mixture	NOUN
admet-837	906	11	over	over	ADP
admet-837	906	12	the	the	DET
admet-837	906	13	temperature	temperature	NOUN
admet-837	906	14	range	range	NOUN
admet-837	906	15	from	from	ADP
admet-837	906	16	308.15	308.15	NUM
admet-837	906	17	to	to	ADP
admet-837	906	18	328.15	328.15	NUM
admet-837	906	19	k	k	NOUN
admet-837	906	20	at	at	ADP
admet-837	906	21	atmospheric	atmospheric	ADJ
admet-837	906	22	pressure	pressure	NOUN
admet-837	906	23	.	.	PUNCT
admet-837	907	1	j.	j.	PROPN
admet-837	907	2	chem	chem	PROPN
admet-837	907	3	.	.	PUNCT
admet-837	908	1	eng	eng	PROPN
admet-837	908	2	.	.	PROPN
admet-837	909	1	data	data	VERB
admet-837	909	2	62	62	NUM
admet-837	909	3	no	no	NOUN
admet-837	909	4	.	.	PROPN
admet-837	909	5	12	12	NUM
admet-837	909	6	(	(	PUNCT
admet-837	909	7	2017	2017	NUM
admet-837	909	8	)	)	PUNCT
admet-837	909	9	4128–4132	4128–4132	NUM
admet-837	909	10	.	.	PUNCT
admet-837	910	1	[	[	X
admet-837	910	2	124	124	NUM
admet-837	910	3	]	]	PUNCT
admet-837	910	4	k.	k.	PROPN
admet-837	910	5	hofmann	hofmann	PROPN
admet-837	910	6	.	.	PUNCT
admet-837	911	1	the	the	DET
admet-837	911	2	chemistry	chemistry	NOUN
admet-837	911	3	of	of	ADP
admet-837	911	4	heterocyclic	heterocyclic	ADJ
admet-837	911	5	compounds	compound	NOUN
admet-837	911	6	,	,	PUNCT
admet-837	911	7	imidazole	imidazole	NOUN
admet-837	911	8	and	and	CCONJ
admet-837	911	9	its	its	PRON
admet-837	911	10	derivatives	derivative	NOUN
admet-837	911	11	,	,	PUNCT
admet-837	911	12	john	john	PROPN
admet-837	911	13	wiley	wiley	PROPN
admet-837	911	14	&	&	CCONJ
admet-837	911	15	sons	sons	PROPN
admet-837	911	16	,	,	PUNCT
admet-837	911	17	hoboken	hoboken	PROPN
admet-837	911	18	1953	1953	NUM
admet-837	911	19	.	.	PUNCT
admet-837	912	1	[	[	X
admet-837	912	2	125	125	NUM
admet-837	912	3	]	]	PUNCT
admet-837	912	4	m.	m.	NOUN
admet-837	912	5	t.	t.	PROPN
admet-837	912	6	khimenko	khimenko	PROPN
admet-837	912	7	,	,	PUNCT
admet-837	912	8	n.	n.	PROPN
admet-837	912	9	n.	n.	PROPN
admet-837	912	10	gritsenko	gritsenko	PROPN
admet-837	912	11	.	.	PUNCT
admet-837	913	1	determination	determination	NOUN
admet-837	913	2	of	of	ADP
admet-837	913	3	the	the	DET
admet-837	913	4	polarisabilities	polarisabilitie	NOUN
admet-837	913	5	and	and	CCONJ
admet-837	913	6	radii	radius	NOUN
admet-837	913	7	of	of	ADP
admet-837	913	8	the	the	DET
admet-837	913	9	acetonitrile	acetonitrile	NOUN
admet-837	913	10	and	and	CCONJ
admet-837	913	11	dimethylacetamide	dimethylacetamide	ADJ
admet-837	913	12	molecules	molecule	NOUN
admet-837	913	13	.	.	PUNCT
admet-837	914	1	zh	zh	X
admet-837	914	2	.	.	PUNCT
admet-837	915	1	fiz	fiz	PROPN
admet-837	915	2	.	.	PUNCT
admet-837	916	1	khim	khim	PROPN
admet-837	916	2	.	.	PUNCT
admet-837	917	1	54	54	NUM
admet-837	917	2	(	(	PUNCT
admet-837	917	3	1980	1980	NUM
admet-837	917	4	)	)	PUNCT
admet-837	918	1	198–199	198–199	NUM
admet-837	918	2	.	.	PUNCT
admet-837	919	1	[	[	X
admet-837	919	2	126	126	NUM
admet-837	919	3	]	]	X
admet-837	919	4	y.	y.	PROPN
admet-837	919	5	lei	lei	PROPN
admet-837	919	6	,	,	PUNCT
admet-837	919	7	z.	z.	PROPN
admet-837	919	8	chen	chen	PROPN
admet-837	919	9	,	,	PUNCT
admet-837	919	10	x.	x.	PROPN
admet-837	919	11	an	an	PROPN
admet-837	919	12	,	,	PUNCT
admet-837	919	13	m.	m.	PROPN
admet-837	919	14	huang	huang	PROPN
admet-837	919	15	,	,	PUNCT
admet-837	919	16	w.	w.	PROPN
admet-837	919	17	shen	shen	PROPN
admet-837	919	18	.	.	PUNCT
admet-837	920	1	measurements	measurement	NOUN
admet-837	920	2	of	of	ADP
admet-837	920	3	density	density	NOUN
admet-837	920	4	and	and	CCONJ
admet-837	920	5	heat	heat	NOUN
admet-837	920	6	capacity	capacity	NOUN
admet-837	920	7	for	for	ADP
admet-837	920	8	binary	binary	ADJ
admet-837	920	9	mixtures	mixture	NOUN
admet-837	920	10	{	{	PUNCT
admet-837	920	11	x	x	NOUN
admet-837	920	12	benzonitrile	benzonitrile	NOUN
admet-837	920	13	+	+	CCONJ
admet-837	920	14	(	(	PUNCT
admet-837	920	15	1	1	NUM
admet-837	920	16	−	−	NOUN
admet-837	920	17	x	x	SYM
admet-837	920	18	)	)	PUNCT
admet-837	920	19	(	(	PUNCT
admet-837	920	20	octane	octane	NOUN
admet-837	920	21	or	or	CCONJ
admet-837	920	22	nonane	nonane	NOUN
admet-837	920	23	)	)	PUNCT
admet-837	920	24	}	}	PUNCT
admet-837	920	25	†.	†.	VERB
admet-837	920	26	j.	j.	PROPN
admet-837	920	27	chem	chem	PROPN
admet-837	920	28	.	.	PUNCT
admet-837	921	1	eng	eng	PROPN
admet-837	921	2	.	.	PROPN
admet-837	921	3	data	data	VERB
admet-837	921	4	55	55	NUM
admet-837	921	5	no	no	NOUN
admet-837	921	6	.	.	PROPN
admet-837	922	1	10	10	NUM
admet-837	922	2	(	(	PUNCT
admet-837	922	3	2010	2010	NUM
admet-837	922	4	)	)	PUNCT
admet-837	922	5	4154	4154	NUM
admet-837	922	6	–	–	PUNCT
admet-837	922	7	4161	4161	NUM
admet-837	922	8	.	.	PUNCT
admet-837	923	1	[	[	X
admet-837	923	2	127	127	NUM
admet-837	923	3	]	]	X
admet-837	923	4	e.	e.	PROPN
admet-837	923	5	vercher	vercher	PROPN
admet-837	923	6	,	,	PUNCT
admet-837	923	7	f.	f.	PROPN
admet-837	923	8	j.	j.	PROPN
admet-837	923	9	llopis	llopis	PROPN
admet-837	923	10	,	,	PUNCT
admet-837	923	11	m.	m.	NOUN
admet-837	923	12	v.	v.	CCONJ
admet-837	923	13	gonzález	gonzález	PROPN
admet-837	923	14	-	-	PUNCT
admet-837	923	15	alfaro	alfaro	PROPN
admet-837	923	16	,	,	PUNCT
admet-837	923	17	a.	a.	PROPN
admet-837	923	18	martínez	martínez	PROPN
admet-837	923	19	-	-	PUNCT
admet-837	923	20	andreu	andreu	PROPN
admet-837	923	21	.	.	PUNCT
admet-837	924	1	density	density	NOUN
admet-837	924	2	,	,	PUNCT
admet-837	924	3	speed	speed	NOUN
admet-837	924	4	of	of	ADP
admet-837	924	5	sound	sound	NOUN
admet-837	924	6	,	,	PUNCT
admet-837	924	7	and	and	CCONJ
admet-837	924	8	refractive	refractive	ADJ
admet-837	924	9	index	index	NOUN
admet-837	924	10	of	of	ADP
admet-837	924	11	1	1	NUM
admet-837	924	12	-	-	PUNCT
admet-837	924	13	ethyl-3	ethyl-3	NUM
admet-837	924	14	-	-	PUNCT
admet-837	924	15	methylimidazolium	methylimidazolium	NOUN
admet-837	924	16	trifluoromethanesulfonate	trifluoromethanesulfonate	NOUN
admet-837	924	17	with	with	ADP
admet-837	924	18	acetone	acetone	NOUN
admet-837	924	19	,	,	PUNCT
admet-837	924	20	methyl	methyl	NOUN
admet-837	924	21	acetate	acetate	NOUN
admet-837	924	22	,	,	PUNCT
admet-837	924	23	and	and	CCONJ
admet-837	924	24	ethyl	ethyl	PROPN
admet-837	924	25	acetate	acetate	PROPN
admet-837	924	26	at	at	ADP
admet-837	924	27	temperatures	temperature	NOUN
admet-837	924	28	from	from	ADP
admet-837	924	29	(	(	PUNCT
admet-837	924	30	278.15	278.15	NUM
admet-837	924	31	to	to	ADP
admet-837	924	32	328.15	328.15	NUM
admet-837	924	33	)	)	PUNCT
admet-837	924	34	k.	k.	PROPN
admet-837	924	35	j.	j.	PROPN
admet-837	924	36	chem	chem	PROPN
admet-837	924	37	.	.	PUNCT
admet-837	925	1	eng	eng	PROPN
admet-837	925	2	.	.	PROPN
admet-837	925	3	data	data	VERB
admet-837	925	4	55	55	NUM
admet-837	925	5	no	no	NOUN
admet-837	925	6	.	.	NOUN
admet-837	925	7	3	3	NUM
admet-837	925	8	(	(	PUNCT
admet-837	925	9	2010	2010	NUM
admet-837	925	10	)	)	PUNCT
admet-837	925	11	1377–1388	1377–1388	NUM
admet-837	925	12	.	.	PUNCT
admet-837	926	1	[	[	X
admet-837	926	2	128	128	NUM
admet-837	926	3	]	]	X
admet-837	926	4	n.	n.	NOUN
admet-837	926	5	deenadayalu	deenadayalu	PROPN
admet-837	926	6	,	,	PUNCT
admet-837	926	7	p.	p.	NOUN
admet-837	926	8	bhujrajh	bhujrajh	NOUN
admet-837	926	9	.	.	PUNCT
admet-837	927	1	density	density	NOUN
admet-837	927	2	,	,	PUNCT
admet-837	927	3	speed	speed	NOUN
admet-837	927	4	of	of	ADP
admet-837	927	5	sound	sound	NOUN
admet-837	927	6	,	,	PUNCT
admet-837	927	7	and	and	CCONJ
admet-837	927	8	derived	derive	VERB
admet-837	927	9	thermodynamic	thermodynamic	ADJ
admet-837	927	10	properties	property	NOUN
admet-837	927	11	of	of	ADP
admet-837	927	12	ionic	ionic	ADJ
admet-837	927	13	liquids	liquid	NOUN
admet-837	927	14	[	[	X
admet-837	927	15	emim	emim	NOUN
admet-837	927	16	]	]	PUNCT
admet-837	928	1	+	+	CCONJ
admet-837	928	2	[	[	X
admet-837	928	3	beti	beti	X
admet-837	928	4	]	]	X
admet-837	928	5	−	−	X
admet-837	928	6	or	or	CCONJ
admet-837	928	7	(	(	PUNCT
admet-837	929	1	[	[	X
admet-837	929	2	emim	emim	NOUN
admet-837	929	3	]	]	PUNCT
admet-837	929	4	+	+	CCONJ
admet-837	930	1	[	[	X
admet-837	930	2	ch	ch	NOUN
admet-837	930	3	3	3	NUM
admet-837	930	4	(	(	PUNCT
admet-837	930	5	och	och	NOUN
admet-837	930	6	2	2	NUM
admet-837	930	7	ch	ch	NOUN
admet-837	930	8	2	2	NUM
admet-837	930	9	)	)	PUNCT
admet-837	930	10	2	2	NUM
admet-837	930	11	oso	oso	NOUN
admet-837	930	12	3	3	NUM
admet-837	930	13	]	]	PUNCT
admet-837	930	14	−	−	PROPN
admet-837	930	15	+	+	CCONJ
admet-837	930	16	methanol	methanol	NOUN
admet-837	930	17	or	or	CCONJ
admet-837	930	18	+	+	NUM
admet-837	930	19	acetone	acetone	NOUN
admet-837	930	20	)	)	PUNCT
admet-837	930	21	at	at	ADP
admet-837	930	22	t	t	NOUN
admet-837	930	23	=	=	SYM
admet-837	930	24	(	(	PUNCT
admet-837	930	25	298.15	298.15	NUM
admet-837	930	26	or	or	CCONJ
admet-837	930	27	303.15	303.15	NUM
admet-837	930	28	or	or	CCONJ
admet-837	930	29	313.15	313.15	NUM
admet-837	930	30	)	)	PUNCT
admet-837	930	31	k.	k.	PROPN
admet-837	930	32	j.	j.	PROPN
admet-837	930	33	chem	chem	PROPN
admet-837	930	34	.	.	PUNCT
admet-837	931	1	eng	eng	PROPN
admet-837	931	2	.	.	PROPN
admet-837	932	1	data	data	PROPN
admet-837	932	2	53	53	NUM
admet-837	932	3	no	no	NOUN
admet-837	932	4	.	.	NOUN
admet-837	932	5	5	5	NUM
admet-837	932	6	(	(	PUNCT
admet-837	932	7	2008	2008	NUM
admet-837	932	8	)	)	PUNCT
admet-837	932	9	1098–1102	1098–1102	NUM
admet-837	932	10	.	.	PUNCT
admet-837	933	1	[	[	X
admet-837	933	2	129	129	NUM
admet-837	933	3	]	]	PUNCT
admet-837	933	4	d.	d.	PROPN
admet-837	933	5	zhu	zhu	PROPN
admet-837	933	6	,	,	PUNCT
admet-837	933	7	d.	d.	PROPN
admet-837	933	8	gao	gao	PROPN
admet-837	933	9	,	,	PUNCT
admet-837	933	10	h.	h.	PROPN
admet-837	933	11	zhang	zhang	PROPN
admet-837	933	12	,	,	PUNCT
admet-837	933	13	b.	b.	PROPN
admet-837	933	14	winter	winter	PROPN
admet-837	933	15	,	,	PUNCT
admet-837	933	16	p.	p.	PROPN
admet-837	933	17	lücking	lücking	NOUN
admet-837	933	18	,	,	PUNCT
admet-837	933	19	h.	h.	PROPN
admet-837	933	20	sun	sun	PROPN
admet-837	933	21	,	,	PUNCT
admet-837	933	22	h.	h.	PROPN
admet-837	933	23	guan	guan	PROPN
admet-837	933	24	,	,	PUNCT
admet-837	933	25	h.	h.	PROPN
admet-837	933	26	chen	chen	PROPN
admet-837	933	27	,	,	PUNCT
admet-837	933	28	j.	j.	PROPN
admet-837	933	29	shi	shi	PROPN
admet-837	933	30	.	.	PUNCT
admet-837	934	1	geometric	geometric	ADJ
admet-837	934	2	structures	structure	NOUN
admet-837	934	3	of	of	ADP
admet-837	934	4	associating	associate	VERB
admet-837	934	5	component	component	NOUN
admet-837	934	6	optimized	optimize	VERB
admet-837	934	7	toward	toward	ADP
admet-837	934	8	correlation	correlation	NOUN
admet-837	934	9	and	and	CCONJ
admet-837	934	10	prediction	prediction	NOUN
admet-837	934	11	of	of	ADP
admet-837	934	12	isobaric	isobaric	ADJ
admet-837	934	13	vapor	vapor	NOUN
admet-837	934	14	–	–	PUNCT
admet-837	934	15	liquid	liquid	ADJ
admet-837	934	16	equilibria	equilibrium	NOUN
admet-837	934	17	for	for	ADP
admet-837	934	18	binary	binary	ADJ
admet-837	934	19	and	and	CCONJ
admet-837	934	20	ternary	ternary	ADJ
admet-837	934	21	mixtures	mixture	NOUN
admet-837	934	22	of	of	ADP
admet-837	934	23	ethanal	ethanal	ADJ
admet-837	934	24	,	,	PUNCT
admet-837	934	25	ethanol	ethanol	NOUN
admet-837	934	26	,	,	PUNCT
admet-837	934	27	and	and	CCONJ
admet-837	934	28	ethanoic	ethanoic	PROPN
admet-837	934	29	acid	acid	PROPN
admet-837	934	30	.	.	PUNCT
admet-837	935	1	j.	j.	PROPN
admet-837	935	2	chem	chem	PROPN
admet-837	935	3	.	.	PUNCT
admet-837	936	1	eng	eng	PROPN
admet-837	936	2	.	.	PROPN
admet-837	936	3	data	data	VERB
admet-837	936	4	58	58	NUM
admet-837	936	5	no	no	NOUN
admet-837	936	6	.	.	NOUN
admet-837	936	7	1	1	NUM
admet-837	936	8	(	(	PUNCT
admet-837	936	9	2013	2013	NUM
admet-837	936	10	)	)	PUNCT
admet-837	936	11	7–17	7–17	NOUN
admet-837	936	12	.	.	PUNCT
admet-837	937	1	[	[	X
admet-837	937	2	130	130	NUM
admet-837	937	3	]	]	PUNCT
admet-837	937	4	w.	w.	PROPN
admet-837	937	5	a.	a.	PROPN
admet-837	937	6	felsing	felsing	PROPN
admet-837	937	7	,	,	PUNCT
admet-837	937	8	a.	a.	PROPN
admet-837	937	9	r.	r.	PROPN
admet-837	937	10	thomas	thomas	PROPN
admet-837	937	11	.	.	PUNCT
admet-837	938	1	vapor	vapor	NOUN
admet-837	938	2	pressures	pressure	NOUN
admet-837	938	3	and	and	CCONJ
admet-837	938	4	other	other	ADJ
admet-837	938	5	physical	physical	ADJ
admet-837	938	6	constants	constant	NOUN
admet-837	938	7	of	of	ADP
admet-837	938	8	methylamine	methylamine	ADJ
admet-837	938	9	and	and	CCONJ
admet-837	938	10	methylamine	methylamine	ADJ
admet-837	938	11	solutions	solution	NOUN
admet-837	938	12	.	.	PUNCT
admet-837	939	1	ind	ind	NOUN
admet-837	939	2	.	.	PUNCT
admet-837	940	1	eng	eng	PROPN
admet-837	940	2	.	.	PROPN
admet-837	940	3	chem	chem	PROPN
admet-837	940	4	.	.	PUNCT
admet-837	941	1	21	21	NUM
admet-837	941	2	no	no	NOUN
admet-837	941	3	.	.	PROPN
admet-837	941	4	12	12	NUM
admet-837	941	5	(	(	PUNCT
admet-837	941	6	1929	1929	NUM
admet-837	941	7	)	)	PUNCT
admet-837	941	8	1269–1272	1269–1272	NUM
admet-837	941	9	.	.	PUNCT
admet-837	942	1	[	[	X
admet-837	942	2	131	131	NUM
admet-837	942	3	]	]	X
admet-837	942	4	r.	r.	PROPN
admet-837	942	5	h.	h.	PROPN
admet-837	942	6	capps	capps	PROPN
admet-837	942	7	,	,	PUNCT
admet-837	942	8	w.	w.	PROPN
admet-837	942	9	m.	m.	PROPN
admet-837	942	10	jackson	jackson	PROPN
admet-837	942	11	.	.	PUNCT
admet-837	943	1	density	density	PROPN
admet-837	943	2	,	,	PUNCT
admet-837	943	3	vapor	vapor	NOUN
admet-837	943	4	pressure	pressure	NOUN
admet-837	943	5	and	and	CCONJ
admet-837	943	6	heat	heat	NOUN
admet-837	943	7	of	of	ADP
admet-837	943	8	vaporization	vaporization	NOUN
admet-837	943	9	of	of	ADP
admet-837	943	10	2,2,3	2,2,3	NUM
admet-837	943	11	-	-	NOUN
admet-837	943	12	trichloroheptafluorobutane	trichloroheptafluorobutane	NOUN
admet-837	943	13	.	.	PUNCT
admet-837	944	1	j.	j.	PROPN
admet-837	944	2	phys	phys	PROPN
admet-837	944	3	.	.	PUNCT
admet-837	945	1	chem	chem	NOUN
admet-837	945	2	.	.	PUNCT
admet-837	946	1	60	60	NUM
admet-837	946	2	no	no	NOUN
admet-837	946	3	.	.	NOUN
admet-837	946	4	6	6	NUM
admet-837	946	5	(	(	PUNCT
admet-837	946	6	1956	1956	NUM
admet-837	946	7	)	)	PUNCT
admet-837	946	8	811–812	811–812	NUM
admet-837	946	9	.	.	PUNCT
admet-837	947	1	[	[	X
admet-837	947	2	132	132	NUM
admet-837	947	3	]	]	PUNCT
admet-837	947	4	a.	a.	NOUN
admet-837	947	5	jouyban	jouyban	PROPN
admet-837	947	6	.	.	PUNCT
admet-837	948	1	handbook	handbook	NOUN
admet-837	948	2	of	of	ADP
admet-837	948	3	solubility	solubility	NOUN
admet-837	948	4	data	datum	NOUN
admet-837	948	5	for	for	ADP
admet-837	948	6	pharmaceuticals	pharmaceutical	NOUN
admet-837	948	7	,	,	PUNCT
admet-837	948	8	crc	crc	NOUN
admet-837	948	9	press	press	PROPN
admet-837	948	10	,	,	PUNCT
admet-837	948	11	taylor	taylor	PROPN
admet-837	948	12	&	&	CCONJ
admet-837	948	13	francis	francis	PROPN
admet-837	948	14	group	group	PROPN
admet-837	948	15	,	,	PUNCT
admet-837	948	16	boca	boca	PROPN
admet-837	948	17	raton	raton	PROPN
admet-837	948	18	,	,	PUNCT
admet-837	948	19	fla	fla	PROPN
admet-837	948	20	.	.	PUNCT
admet-837	948	21	2010	2010	NUM
admet-837	948	22	.	.	PUNCT
admet-837	949	1	[	[	X
admet-837	949	2	133	133	NUM
admet-837	949	3	]	]	PUNCT
admet-837	949	4	v.	v.	PROPN
admet-837	949	5	jaana	jaana	PROPN
admet-837	949	6	,	,	PUNCT
admet-837	949	7	s.	s.	PROPN
admet-837	949	8	nallani	nallani	PROPN
admet-837	949	9	.	.	PUNCT
admet-837	950	1	thermodynamic	thermodynamic	ADJ
admet-837	950	2	and	and	CCONJ
admet-837	950	3	transport	transport	NOUN
admet-837	950	4	properties	property	NOUN
admet-837	950	5	of	of	ADP
admet-837	950	6	binary	binary	ADJ
admet-837	950	7	liquid	liquid	ADJ
admet-837	950	8	mixtures	mixture	NOUN
admet-837	950	9	of	of	ADP
admet-837	950	10	n	n	NOUN
admet-837	950	11	-	-	PUNCT
admet-837	950	12	methylacetamide	methylacetamide	NOUN
admet-837	950	13	with	with	ADP
admet-837	950	14	alkyl	alkyl	PROPN
admet-837	950	15	(	(	PUNCT
admet-837	950	16	methyl	methyl	NOUN
admet-837	950	17	,	,	PUNCT
admet-837	950	18	ethyl	ethyl	PROPN
admet-837	950	19	,	,	PUNCT
admet-837	950	20	n	n	CCONJ
admet-837	950	21	-	-	PUNCT
admet-837	950	22	propyl	propyl	ADJ
admet-837	950	23	and	and	CCONJ
admet-837	950	24	n	n	CCONJ
admet-837	950	25	-	-	PUNCT
admet-837	950	26	butyl	butyl	NOUN
admet-837	950	27	)	)	PUNCT
admet-837	950	28	acetates	acetate	NOUN
admet-837	950	29	at	at	ADP
admet-837	950	30	308.15	308.15	NUM
admet-837	950	31	k.	k.	PROPN
admet-837	950	32	rasayan	rasayan	PROPN
admet-837	950	33	j.	j.	PROPN
admet-837	950	34	chem	chem	PROPN
admet-837	950	35	.	.	PUNCT
admet-837	951	1	1	1	NUM
admet-837	951	2	no	no	NOUN
admet-837	951	3	.	.	NOUN
admet-837	951	4	3	3	NUM
admet-837	951	5	(	(	PUNCT
admet-837	951	6	2008	2008	NUM
admet-837	951	7	)	)	PUNCT
admet-837	952	1	602–608	602–608	NUM
admet-837	952	2	.	.	PUNCT
admet-837	953	1	[	[	X
admet-837	953	2	134	134	NUM
admet-837	953	3	]	]	X
admet-837	953	4	å	å	X
admet-837	953	5	.	.	PUNCT
admet-837	953	6	u.	u.	PROPN
admet-837	953	7	burman	burman	PROPN
admet-837	953	8	,	,	PUNCT
admet-837	953	9	k.	k.	PROPN
admet-837	953	10	h.	h.	PROPN
admet-837	953	11	u.	u.	PROPN
admet-837	953	12	ström	ström	PROPN
admet-837	953	13	.	.	PUNCT
admet-837	954	1	density	density	NOUN
admet-837	954	2	for	for	ADP
admet-837	954	3	(	(	PUNCT
admet-837	954	4	water	water	NOUN
admet-837	954	5	+	+	CCONJ
admet-837	954	6	ethylenediamine	ethylenediamine	NOUN
admet-837	954	7	)	)	PUNCT
admet-837	954	8	at	at	ADP
admet-837	954	9	temperatures	temperature	NOUN
admet-837	954	10	between	between	ADP
admet-837	954	11	(	(	PUNCT
admet-837	954	12	283	283	NUM
admet-837	954	13	and	and	CCONJ
admet-837	954	14	353	353	NUM
admet-837	954	15	)	)	PUNCT
admet-837	954	16	k.	k.	PROPN
admet-837	954	17	j.	j.	PROPN
admet-837	954	18	chem	chem	PROPN
admet-837	954	19	.	.	PUNCT
admet-837	955	1	eng	eng	PROPN
admet-837	955	2	.	.	PROPN
admet-837	956	1	data	data	PROPN
admet-837	956	2	53	53	NUM
admet-837	956	3	no	no	NOUN
admet-837	956	4	.	.	PROPN
admet-837	957	1	10	10	NUM
admet-837	957	2	(	(	PUNCT
admet-837	957	3	2008	2008	NUM
admet-837	957	4	)	)	PUNCT
admet-837	957	5	2307–2310	2307–2310	NUM
admet-837	957	6	.	.	PUNCT
admet-837	958	1	[	[	X
admet-837	958	2	135	135	NUM
admet-837	958	3	]	]	X
admet-837	958	4	h.	h.	PROPN
admet-837	958	5	a.	a.	PROPN
admet-837	958	6	zarei	zarei	PROPN
admet-837	958	7	,	,	PUNCT
admet-837	958	8	m.	m.	NOUN
admet-837	958	9	z.	z.	PROPN
admet-837	958	10	lavasani	lavasani	PROPN
admet-837	958	11	,	,	PUNCT
admet-837	958	12	h.	h.	PROPN
admet-837	958	13	iloukhani	iloukhani	PROPN
admet-837	958	14	.	.	PUNCT
admet-837	959	1	densities	density	NOUN
admet-837	959	2	and	and	CCONJ
admet-837	959	3	volumetric	volumetric	ADJ
admet-837	959	4	properties	property	NOUN
admet-837	959	5	of	of	ADP
admet-837	959	6	binary	binary	ADJ
admet-837	959	7	and	and	CCONJ
admet-837	959	8	ternary	ternary	ADJ
admet-837	959	9	liquid	liquid	ADJ
admet-837	959	10	mixtures	mixture	NOUN
admet-837	959	11	of	of	ADP
admet-837	959	12	water	water	NOUN
admet-837	959	13	(	(	PUNCT
admet-837	959	14	1	1	NUM
admet-837	959	15	)	)	PUNCT
admet-837	959	16	+	+	CCONJ
admet-837	959	17	acetonitrile	acetonitrile	NOUN
admet-837	959	18	(	(	PUNCT
admet-837	959	19	2	2	NUM
admet-837	959	20	)	)	PUNCT
admet-837	959	21	+	+	NUM
admet-837	959	22	dimethyl	dimethyl	NOUN
admet-837	959	23	sulfoxide	sulfoxide	NOUN
admet-837	959	24	(	(	PUNCT
admet-837	959	25	3	3	NUM
admet-837	959	26	)	)	PUNCT
admet-837	959	27	at	at	ADP
admet-837	959	28	temperatures	temperature	NOUN
admet-837	959	29	from	from	ADP
admet-837	959	30	(	(	PUNCT
admet-837	959	31	293.15	293.15	NUM
admet-837	959	32	to	to	ADP
admet-837	959	33	333.15	333.15	NUM
admet-837	959	34	)	)	PUNCT
admet-837	959	35	k	k	NOUN
admet-837	959	36	and	and	CCONJ
admet-837	959	37	at	at	ADP
admet-837	959	38	ambient	ambient	ADJ
admet-837	959	39	pressure	pressure	NOUN
admet-837	959	40	(	(	PUNCT
admet-837	959	41	81.5	81.5	NUM
admet-837	959	42	kpa	kpa	NOUN
admet-837	959	43	)	)	PUNCT
admet-837	959	44	.	.	PUNCT
admet-837	960	1	j.	j.	PROPN
admet-837	960	2	chem	chem	PROPN
admet-837	960	3	.	.	PUNCT
admet-837	961	1	eng	eng	PROPN
admet-837	961	2	.	.	PROPN
admet-837	962	1	data	data	PROPN
admet-837	962	2	53	53	NUM
admet-837	962	3	no	no	NOUN
admet-837	962	4	.	.	NOUN
admet-837	962	5	2	2	NUM
admet-837	962	6	(	(	PUNCT
admet-837	962	7	2008	2008	NUM
admet-837	962	8	)	)	PUNCT
admet-837	963	1	578–585	578–585	NUM
admet-837	963	2	.	.	PUNCT
admet-837	963	3	http://dx.doi.org/10.5599/admet.837	http://dx.doi.org/10.5599/admet.837	PROPN
admet-837	963	4	mecklenfeld	mecklenfeld	PROPN
admet-837	963	5	and	and	CCONJ
admet-837	963	6	raabe	raabe	PROPN
admet-837	963	7	admet	admet	PROPN
admet-837	963	8	&	&	CCONJ
admet-837	963	9	dmpk	dmpk	PROPN
admet-837	963	10	8(3	8(3	NUM
admet-837	963	11	)	)	PUNCT
admet-837	963	12	(	(	PUNCT
admet-837	963	13	2020	2020	NUM
admet-837	963	14	)	)	PUNCT
admet-837	963	15	274	274	NUM
admet-837	963	16	-	-	SYM
admet-837	963	17	296	296	NUM
admet-837	963	18	296	296	NUM
admet-837	963	19	[	[	X
admet-837	963	20	136	136	NUM
admet-837	963	21	]	]	PUNCT
admet-837	963	22	t.	t.	PROPN
admet-837	963	23	nitta	nitta	PROPN
admet-837	963	24	,	,	PUNCT
admet-837	963	25	j.	j.	PROPN
admet-837	963	26	fujio	fujio	PROPN
admet-837	963	27	,	,	PUNCT
admet-837	963	28	t.	t.	PROPN
admet-837	963	29	katayama	katayama	PROPN
admet-837	963	30	.	.	PUNCT
admet-837	964	1	solubilities	solubility	NOUN
admet-837	964	2	of	of	ADP
admet-837	964	3	nitrogen	nitrogen	NOUN
admet-837	964	4	in	in	ADP
admet-837	964	5	binary	binary	ADJ
admet-837	964	6	solutions	solution	NOUN
admet-837	964	7	.	.	PUNCT
admet-837	965	1	mixtures	mixture	NOUN
admet-837	965	2	of	of	ADP
admet-837	965	3	ethanol	ethanol	NOUN
admet-837	965	4	with	with	ADP
admet-837	965	5	benzene	benzene	NOUN
admet-837	965	6	,	,	PUNCT
admet-837	965	7	ethyl	ethyl	PROPN
admet-837	965	8	acetate	acetate	NOUN
admet-837	965	9	,	,	PUNCT
admet-837	965	10	and	and	CCONJ
admet-837	965	11	diethyl	diethyl	NOUN
admet-837	965	12	ether	ether	NOUN
admet-837	965	13	.	.	PUNCT
admet-837	966	1	j.	j.	PROPN
admet-837	966	2	chem	chem	PROPN
admet-837	966	3	.	.	PUNCT
admet-837	967	1	eng	eng	PROPN
admet-837	967	2	.	.	PROPN
admet-837	967	3	data	data	VERB
admet-837	967	4	23	23	NUM
admet-837	967	5	no	no	NOUN
admet-837	967	6	.	.	NOUN
admet-837	967	7	2	2	NUM
admet-837	967	8	(	(	PUNCT
admet-837	967	9	1978	1978	NUM
admet-837	967	10	)	)	PUNCT
admet-837	967	11	157–159	157–159	NUM
admet-837	967	12	.	.	PUNCT
admet-837	968	1	[	[	X
admet-837	968	2	137	137	NUM
admet-837	968	3	]	]	X
admet-837	968	4	j.-d	j.-d	PROPN
admet-837	968	5	.	.	PUNCT
admet-837	969	1	ye	ye	PROPN
admet-837	969	2	,	,	PUNCT
admet-837	969	3	c.-h	c.-h	NOUN
admet-837	969	4	.	.	PUNCT
admet-837	970	1	tu	tu	PROPN
admet-837	970	2	.	.	PUNCT
admet-837	971	1	densities	density	NOUN
admet-837	971	2	,	,	PUNCT
admet-837	971	3	viscosities	viscosity	NOUN
admet-837	971	4	,	,	PUNCT
admet-837	971	5	and	and	CCONJ
admet-837	971	6	refractive	refractive	ADJ
admet-837	971	7	indices	index	NOUN
admet-837	971	8	for	for	ADP
admet-837	971	9	binary	binary	ADJ
admet-837	971	10	and	and	CCONJ
admet-837	971	11	ternary	ternary	ADJ
admet-837	971	12	mixtures	mixture	NOUN
admet-837	971	13	of	of	ADP
admet-837	971	14	diisopropyl	diisopropyl	NOUN
admet-837	971	15	ether	ether	NOUN
admet-837	971	16	,	,	PUNCT
admet-837	971	17	ethanol	ethanol	NOUN
admet-837	971	18	,	,	PUNCT
admet-837	971	19	and	and	CCONJ
admet-837	971	20	methylcyclohexane	methylcyclohexane	NOUN
admet-837	971	21	.	.	PUNCT
admet-837	972	1	j.	j.	PROPN
admet-837	972	2	chem	chem	PROPN
admet-837	972	3	.	.	PUNCT
admet-837	973	1	eng	eng	PROPN
admet-837	973	2	.	.	PROPN
admet-837	973	3	data	data	VERB
admet-837	973	4	50	50	NUM
admet-837	973	5	no	no	NOUN
admet-837	973	6	.	.	NOUN
admet-837	973	7	3	3	NUM
admet-837	973	8	(	(	PUNCT
admet-837	973	9	2005	2005	NUM
admet-837	973	10	)	)	PUNCT
admet-837	973	11	1060–1067	1060–1067	NUM
admet-837	973	12	.	.	PUNCT
admet-837	974	1	[	[	X
admet-837	974	2	138	138	NUM
admet-837	974	3	]	]	PUNCT
admet-837	974	4	k.	k.	PROPN
admet-837	974	5	t.	t.	PROPN
admet-837	974	6	thomas	thomas	PROPN
admet-837	974	7	,	,	PUNCT
admet-837	974	8	r.	r.	PROPN
admet-837	974	9	a.	a.	PROPN
admet-837	974	10	mcallister	mcallister	PROPN
admet-837	974	11	.	.	PUNCT
admet-837	975	1	densities	density	NOUN
admet-837	975	2	of	of	ADP
admet-837	975	3	liquid	liquid	NOUN
admet-837	975	4	-	-	PUNCT
admet-837	975	5	acetone	acetone	NOUN
admet-837	975	6	-	-	PUNCT
admet-837	975	7	water	water	NOUN
admet-837	975	8	solutions	solution	NOUN
admet-837	975	9	up	up	ADP
admet-837	975	10	to	to	ADP
admet-837	975	11	their	their	PRON
admet-837	975	12	normal	normal	ADJ
admet-837	975	13	boiling	boiling	NOUN
admet-837	975	14	points	point	NOUN
admet-837	975	15	.	.	PUNCT
admet-837	976	1	aiche	aiche	PROPN
admet-837	976	2	j.	j.	PROPN
admet-837	976	3	3	3	NUM
admet-837	977	1	no	no	NOUN
admet-837	977	2	.	.	NOUN
admet-837	977	3	2	2	NUM
admet-837	977	4	(	(	PUNCT
admet-837	977	5	1957	1957	NUM
admet-837	977	6	)	)	PUNCT
admet-837	977	7	161–164	161–164	NUM
admet-837	977	8	.	.	PUNCT
admet-837	978	1	©	©	PROPN
admet-837	978	2	2020	2020	NUM
admet-837	978	3	by	by	ADP
admet-837	978	4	the	the	DET
admet-837	978	5	authors	author	NOUN
admet-837	978	6	;	;	PUNCT
admet-837	978	7	licensee	licensee	PROPN
admet-837	978	8	iapc	iapc	PROPN
admet-837	978	9	,	,	PUNCT
admet-837	978	10	zagreb	zagreb	PROPN
admet-837	978	11	,	,	PUNCT
admet-837	978	12	croatia	croatia	PROPN
admet-837	978	13	.	.	PUNCT
admet-837	979	1	this	this	DET
admet-837	979	2	article	article	NOUN
admet-837	979	3	is	be	AUX
admet-837	979	4	an	an	DET
admet-837	979	5	open	open	ADJ
admet-837	979	6	-	-	PUNCT
admet-837	979	7	access	access	NOUN
admet-837	979	8	article	article	NOUN
admet-837	979	9	distributed	distribute	VERB
admet-837	979	10	under	under	ADP
admet-837	979	11	the	the	DET
admet-837	979	12	terms	term	NOUN
admet-837	979	13	and	and	CCONJ
admet-837	979	14	conditions	condition	NOUN
admet-837	979	15	of	of	ADP
admet-837	979	16	the	the	DET
admet-837	979	17	creative	creative	ADJ
admet-837	979	18	commons	common	NOUN
admet-837	979	19	attribution	attribution	NOUN
admet-837	979	20	license	license	NOUN
admet-837	979	21	(	(	PUNCT
admet-837	979	22	http://creativecommons.org/licenses/by/3.0/	http://creativecommons.org/licenses/by/3.0/	PROPN
admet-837	979	23	)	)	PUNCT
admet-837	979	24	http://creativecommons.org/licenses/by/3.0/	http://creativecommons.org/licenses/by/3.0/	PROPN