id	sid	tid	token	lemma	pos
73666398x1n	1	1	in	in	ADP
73666398x1n	1	2	this	this	DET
73666398x1n	1	3	thesis	thesis	NOUN
73666398x1n	1	4	,	,	PUNCT
73666398x1n	1	5	i	i	PRON
73666398x1n	1	6	will	will	AUX
73666398x1n	1	7	primarily	primarily	ADV
73666398x1n	1	8	discuss	discuss	VERB
73666398x1n	1	9	how	how	SCONJ
73666398x1n	1	10	molecular	molecular	ADJ
73666398x1n	1	11	dynamics	dynamic	NOUN
73666398x1n	1	12	simulations	simulation	NOUN
73666398x1n	1	13	of	of	ADP
73666398x1n	1	14	the	the	DET
73666398x1n	1	15	transition	transition	NOUN
73666398x1n	1	16	state	state	NOUN
73666398x1n	1	17	of	of	ADP
73666398x1n	1	18	pmhmgr	pmhmgr	NOUN
73666398x1n	1	19	compared	compare	VERB
73666398x1n	1	20	to	to	ADP
73666398x1n	1	21	ground	ground	NOUN
73666398x1n	1	22	state	state	NOUN
73666398x1n	1	23	simulations	simulation	NOUN
73666398x1n	1	24	facilitated	facilitate	VERB
73666398x1n	1	25	the	the	DET
73666398x1n	1	26	prediction	prediction	NOUN
73666398x1n	1	27	of	of	ADP
73666398x1n	1	28	allosteric	allosteric	NOUN
73666398x1n	1	29	residues	residue	NOUN
73666398x1n	1	30	that	that	PRON
73666398x1n	1	31	help	help	VERB
73666398x1n	1	32	stabilize	stabilize	VERB
73666398x1n	1	33	the	the	DET
73666398x1n	1	34	transition	transition	NOUN
73666398x1n	1	35	state	state	NOUN
73666398x1n	1	36	of	of	ADP
73666398x1n	1	37	the	the	DET
73666398x1n	1	38	enzyme	enzyme	NOUN
73666398x1n	1	39	.	.	PUNCT
73666398x1n	2	1	three	three	NUM
73666398x1n	2	2	residues	residue	NOUN
73666398x1n	2	3	were	be	AUX
73666398x1n	2	4	chosen	choose	VERB
73666398x1n	2	5	for	for	ADP
73666398x1n	2	6	experimental	experimental	ADJ
73666398x1n	2	7	mutagenesis	mutagenesis	NOUN
73666398x1n	2	8	based	base	VERB
73666398x1n	2	9	on	on	ADP
73666398x1n	2	10	the	the	DET
73666398x1n	2	11	computations	computation	NOUN
73666398x1n	2	12	,	,	PUNCT
73666398x1n	2	13	l407s	l407s	PROPN
73666398x1n	2	14	,	,	PUNCT
73666398x1n	2	15	e399a	e399a	PROPN
73666398x1n	2	16	,	,	PUNCT
73666398x1n	2	17	and	and	CCONJ
73666398x1n	2	18	r396a	r396a	NOUN
73666398x1n	2	19	.	.	PUNCT
73666398x1n	3	1	the	the	DET
73666398x1n	3	2	residues	residue	NOUN
73666398x1n	3	3	were	be	AUX
73666398x1n	3	4	located	locate	VERB
73666398x1n	3	5	on	on	ADP
73666398x1n	3	6	the	the	DET
73666398x1n	3	7	flap	flap	NOUN
73666398x1n	3	8	domain	domain	NOUN
73666398x1n	3	9	of	of	ADP
73666398x1n	3	10	the	the	DET
73666398x1n	3	11	enzyme	enzyme	NOUN
73666398x1n	3	12	and	and	CCONJ
73666398x1n	3	13	at	at	ADV
73666398x1n	3	14	least	least	ADJ
73666398x1n	3	15	15	15	NUM
73666398x1n	3	16	å	å	PUNCT
73666398x1n	3	17	away	away	ADV
73666398x1n	3	18	from	from	ADP
73666398x1n	3	19	the	the	DET
73666398x1n	3	20	transferring	transfer	VERB
73666398x1n	3	21	hydride	hydride	NOUN
73666398x1n	3	22	.	.	PUNCT
73666398x1n	4	1	mutagenesis	mutagenesis	NOUN
73666398x1n	4	2	on	on	ADP
73666398x1n	4	3	pmhmgr	pmhmgr	NOUN
73666398x1n	4	4	produced	produce	VERB
73666398x1n	4	5	the	the	DET
73666398x1n	4	6	l407s	l407s	PROPN
73666398x1n	4	7	,	,	PUNCT
73666398x1n	4	8	r396a	r396a	NOUN
73666398x1n	4	9	and	and	CCONJ
73666398x1n	4	10	e399a	e399a	NOUN
73666398x1n	4	11	mutants	mutant	NOUN
73666398x1n	4	12	.	.	PUNCT
73666398x1n	5	1	kinetics	kinetic	NOUN
73666398x1n	5	2	were	be	AUX
73666398x1n	5	3	run	run	VERB
73666398x1n	5	4	and	and	CCONJ
73666398x1n	5	5	the	the	DET
73666398x1n	5	6	l407s	l407s	PROPN
73666398x1n	5	7	had	have	VERB
73666398x1n	5	8	a	a	DET
73666398x1n	5	9	57	57	NUM
73666398x1n	5	10	%	%	NOUN
73666398x1n	5	11	reduction	reduction	NOUN
73666398x1n	5	12	in	in	ADP
73666398x1n	5	13	activity	activity	NOUN
73666398x1n	5	14	,	,	PUNCT
73666398x1n	5	15	e399a	e399a	PROPN
73666398x1n	5	16	had	have	VERB
73666398x1n	5	17	a	a	DET
73666398x1n	5	18	69	69	NUM
73666398x1n	5	19	%	%	NOUN
73666398x1n	5	20	reduction	reduction	NOUN
73666398x1n	5	21	in	in	ADP
73666398x1n	5	22	activity	activity	NOUN
73666398x1n	5	23	,	,	PUNCT
73666398x1n	5	24	and	and	CCONJ
73666398x1n	5	25	r396a	r396a	NOUN
73666398x1n	5	26	had	have	VERB
73666398x1n	5	27	10	10	NUM
73666398x1n	5	28	%	%	NOUN
73666398x1n	5	29	in	in	ADP
73666398x1n	5	30	comparison	comparison	NOUN
73666398x1n	5	31	to	to	ADP
73666398x1n	5	32	the	the	DET
73666398x1n	5	33	wild	wild	ADJ
73666398x1n	5	34	-	-	PUNCT
73666398x1n	5	35	type	type	NOUN
73666398x1n	5	36	enzyme	enzyme	NOUN
73666398x1n	5	37	.	.	PUNCT
73666398x1n	6	1	while	while	SCONJ
73666398x1n	6	2	the	the	DET
73666398x1n	6	3	r396a	r396a	NOUN
73666398x1n	6	4	mutant	mutant	NOUN
73666398x1n	6	5	was	be	AUX
73666398x1n	6	6	more	more	ADV
73666398x1n	6	7	resistant	resistant	ADJ
73666398x1n	6	8	to	to	PART
73666398x1n	6	9	mutation	mutation	VERB
73666398x1n	6	10	,	,	PUNCT
73666398x1n	6	11	the	the	DET
73666398x1n	6	12	other	other	ADJ
73666398x1n	6	13	two	two	NUM
73666398x1n	6	14	mutants	mutant	NOUN
73666398x1n	6	15	caused	cause	VERB
73666398x1n	6	16	disruption	disruption	NOUN
73666398x1n	6	17	in	in	ADP
73666398x1n	6	18	the	the	DET
73666398x1n	6	19	normal	normal	ADJ
73666398x1n	6	20	function	function	NOUN
73666398x1n	6	21	of	of	ADP
73666398x1n	6	22	pmhmgr	pmhmgr	NOUN
73666398x1n	6	23	,	,	PUNCT
73666398x1n	6	24	confirming	confirm	VERB
73666398x1n	6	25	the	the	DET
73666398x1n	6	26	prediction	prediction	NOUN
73666398x1n	6	27	from	from	ADP
73666398x1n	6	28	the	the	DET
73666398x1n	6	29	computational	computational	ADJ
73666398x1n	6	30	analysis	analysis	NOUN
73666398x1n	6	31	.	.	PUNCT
73666398x1n	7	1	this	this	PRON
73666398x1n	7	2	is	be	AUX
73666398x1n	7	3	one	one	NUM
73666398x1n	7	4	of	of	ADP
73666398x1n	7	5	the	the	DET
73666398x1n	7	6	first	first	ADJ
73666398x1n	7	7	instances	instance	NOUN
73666398x1n	7	8	of	of	ADP
73666398x1n	7	9	computational	computational	ADJ
73666398x1n	7	10	chemistry	chemistry	NOUN
73666398x1n	7	11	predicting	predict	VERB
73666398x1n	7	12	allosteric	allosteric	NOUN
73666398x1n	7	13	residues	residue	NOUN
73666398x1n	7	14	in	in	ADP
73666398x1n	7	15	regard	regard	NOUN
73666398x1n	7	16	to	to	ADP
73666398x1n	7	17	catalysis.in	catalysis.in	NUM
73666398x1n	7	18	addition	addition	NOUN
73666398x1n	7	19	,	,	PUNCT
73666398x1n	7	20	several	several	ADJ
73666398x1n	7	21	collaborative	collaborative	ADJ
73666398x1n	7	22	projects	project	NOUN
73666398x1n	7	23	will	will	AUX
73666398x1n	7	24	be	be	AUX
73666398x1n	7	25	discussed	discuss	VERB
73666398x1n	7	26	.	.	PUNCT
73666398x1n	8	1	first	first	ADV
73666398x1n	8	2	,	,	PUNCT
73666398x1n	8	3	density	density	NOUN
73666398x1n	8	4	functional	functional	ADJ
73666398x1n	8	5	theory	theory	NOUN
73666398x1n	8	6	was	be	AUX
73666398x1n	8	7	used	use	VERB
73666398x1n	8	8	to	to	PART
73666398x1n	8	9	analyze	analyze	VERB
73666398x1n	8	10	the	the	DET
73666398x1n	8	11	triplet	triplet	NOUN
73666398x1n	8	12	state	state	NOUN
73666398x1n	8	13	density	density	NOUN
73666398x1n	8	14	of	of	ADP
73666398x1n	8	15	the	the	DET
73666398x1n	8	16	visible	visible	ADJ
73666398x1n	8	17	-	-	PUNCT
73666398x1n	8	18	light	light	NOUN
73666398x1n	8	19	-	-	PUNCT
73666398x1n	8	20	activated	activate	VERB
73666398x1n	8	21	[	[	PUNCT
73666398x1n	8	22	2	2	NUM
73666398x1n	8	23	+	+	NUM
73666398x1n	8	24	2	2	NUM
73666398x1n	8	25	]	]	PUNCT
73666398x1n	8	26	photocycloaddition	photocycloaddition	NOUN
73666398x1n	8	27	through	through	ADP
73666398x1n	8	28	a	a	DET
73666398x1n	8	29	lewis	lewis	PROPN
73666398x1n	8	30	acid	acid	NOUN
73666398x1n	8	31	rhodium	rhodium	NOUN
73666398x1n	8	32	catalyst	catalyst	NOUN
73666398x1n	8	33	.	.	PUNCT
73666398x1n	9	1	this	this	PRON
73666398x1n	9	2	aided	aid	VERB
73666398x1n	9	3	in	in	ADP
73666398x1n	9	4	the	the	DET
73666398x1n	9	5	determination	determination	NOUN
73666398x1n	9	6	of	of	ADP
73666398x1n	9	7	triplet	triplet	NOUN
73666398x1n	9	8	excited	excited	ADJ
73666398x1n	9	9	state	state	NOUN
73666398x1n	9	10	mechanism	mechanism	NOUN
73666398x1n	9	11	.	.	PUNCT
73666398x1n	10	1	molecular	molecular	ADJ
73666398x1n	10	2	dynamics	dynamic	NOUN
73666398x1n	10	3	was	be	AUX
73666398x1n	10	4	used	use	VERB
73666398x1n	10	5	to	to	PART
73666398x1n	10	6	help	help	VERB
73666398x1n	10	7	drug	drug	NOUN
73666398x1n	10	8	discovery	discovery	NOUN
73666398x1n	10	9	efforts	effort	NOUN
73666398x1n	10	10	for	for	ADP
73666398x1n	10	11	the	the	DET
73666398x1n	10	12	epigenetic	epigenetic	ADJ
73666398x1n	10	13	hdac	hdac	PROPN
73666398x1n	10	14	and	and	CCONJ
73666398x1n	10	15	p300	p300	PROPN
73666398x1n	10	16	/	/	SYM
73666398x1n	10	17	cbp	cbp	NOUN
73666398x1n	10	18	systems	system	NOUN
73666398x1n	10	19	,	,	PUNCT
73666398x1n	10	20	which	which	PRON
73666398x1n	10	21	,	,	PUNCT
73666398x1n	10	22	in	in	ADP
73666398x1n	10	23	the	the	DET
73666398x1n	10	24	case	case	NOUN
73666398x1n	10	25	of	of	ADP
73666398x1n	10	26	the	the	DET
73666398x1n	10	27	latter	latter	ADJ
73666398x1n	10	28	,	,	PUNCT
73666398x1n	10	29	shed	shed	VERB
73666398x1n	10	30	light	light	NOUN
73666398x1n	10	31	on	on	ADP
73666398x1n	10	32	the	the	DET
73666398x1n	10	33	role	role	NOUN
73666398x1n	10	34	of	of	ADP
73666398x1n	10	35	protein	protein	NOUN
73666398x1n	10	36	dynamics	dynamic	NOUN
73666398x1n	10	37	on	on	ADP
73666398x1n	10	38	the	the	DET
73666398x1n	10	39	ligand	ligand	NOUN
73666398x1n	10	40	-	-	PUNCT
73666398x1n	10	41	protein	protein	NOUN
73666398x1n	10	42	and	and	CCONJ
73666398x1n	10	43	protein	protein	NOUN
73666398x1n	10	44	-	-	PUNCT
73666398x1n	10	45	protein	protein	NOUN
73666398x1n	10	46	interface	interface	NOUN
73666398x1n	10	47	.	.	PUNCT
73666398x1n	11	1	finally	finally	ADV
73666398x1n	11	2	,	,	PUNCT
73666398x1n	11	3	monte	monte	PROPN
73666398x1n	11	4	carlo	carlo	PROPN
73666398x1n	11	5	sampling	sampling	NOUN
73666398x1n	11	6	techniques	technique	NOUN
73666398x1n	11	7	were	be	AUX
73666398x1n	11	8	employed	employ	VERB
73666398x1n	11	9	to	to	PART
73666398x1n	11	10	study	study	VERB
73666398x1n	11	11	how	how	SCONJ
73666398x1n	11	12	conformational	conformational	ADJ
73666398x1n	11	13	preference	preference	NOUN
73666398x1n	11	14	of	of	ADP
73666398x1n	11	15	natural	natural	ADJ
73666398x1n	11	16	products	product	NOUN
73666398x1n	11	17	and	and	CCONJ
73666398x1n	11	18	natural	natural	ADJ
73666398x1n	11	19	product	product	NOUN
73666398x1n	11	20	analogues	analogue	NOUN
73666398x1n	11	21	can	can	AUX
73666398x1n	11	22	influence	influence	VERB
73666398x1n	11	23	their	their	PRON
73666398x1n	11	24	biological	biological	ADJ
73666398x1n	11	25	activity	activity	NOUN
73666398x1n	11	26	and	and	CCONJ
73666398x1n	11	27	was	be	AUX
73666398x1n	11	28	utilized	utilize	VERB
73666398x1n	11	29	in	in	ADP
73666398x1n	11	30	the	the	DET
73666398x1n	11	31	design	design	NOUN
73666398x1n	11	32	of	of	ADP
73666398x1n	11	33	new	new	ADJ
73666398x1n	11	34	analogues	analogue	NOUN
73666398x1n	11	35	to	to	PART
73666398x1n	11	36	probe	probe	VERB
73666398x1n	11	37	the	the	DET
73666398x1n	11	38	conformation	conformation	NOUN
73666398x1n	11	39	-	-	PUNCT
73666398x1n	11	40	activity	activity	NOUN
73666398x1n	11	41	relationship	relationship	NOUN
73666398x1n	11	42	.	.	PUNCT