Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis

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	Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis
	Niu, YZ; Pan, DB; Yang, YJ; Liu, HX; Yao, XJ
刊名	CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
	2016-11-15
卷号	158 页码:91-101
关键词	ERK2 kinase inhibitor Residence time ABF simulation SMD simulation Unbinding mechanism
ISSN号	0169-7439
通讯作者	Yao, XJ (reprint author), Lanzhou Univ, Dept Chem, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China.
学科主题	Automation & Control Systems; Chemistry; Computer Science; Instruments & Instrumentation; Mathematics
出版地	AMSTERDAM
语种	英语
WOS记录号	WOS:000390504900011
内容类型	期刊论文
源URL	[http://ir.lzu.edu.cn/handle/262010/188856]
专题	化学化工学院_期刊论文
推荐引用方式 GB/T 7714	Niu, YZ,Pan, DB,Yang, YJ,et al. Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis[J]. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS,2016,158:91-101.
APA	Niu, YZ,Pan, DB,Yang, YJ,Liu, HX,&Yao, XJ.(2016).Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis.CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS,158,91-101.
MLA	Niu, YZ,et al."Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis".CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS 158(2016):91-101.