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Understanding enzyme reactions using enhanced sampling techniques

文献类型：期刊论文

作者Cao, Liaoran1; Cheng, Liwei2; Tang, Tianbao3; Liu, Jiahui3; Zhang, Depeng3; Xu, Peijun3; Li, Guohui1
刊名MOLECULAR SIMULATION
出版日期2016
卷号42期号:10页码:846-854
关键词Enhanced Sampling Path Finding Enzyme Reactions Rare Events
ISSN号0892-7022
DOI10.1080/08927022.2015.1132316
文献子类Article
英文摘要Enhanced sampling is an essential and powerful tool to study complex biochemical processes, notably macromolecular conformational change and chemical reactions. Here we review basic components of some milestones of sampling techniques, focusing especially on the use in understanding enzyme reactions, including reaction path finding, free energy surface construction.
WOS关键词FREE-ENERGY CALCULATIONS ; ACCELERATED MOLECULAR-DYNAMICS ; COUPLED PROMOTING MOTIONS ; HISTOGRAM ANALYSIS METHOD ; ELASTIC BAND METHOD ; REPLICA-EXCHANGE ; MONTE-CARLO ; TRANSITION-STATES ; CONFORMATIONAL TRANSITIONS ; SIMULATION METHOD
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000374778500008
出版者TAYLOR & FRANCIS LTD
源URL[http://cas-ir.dicp.ac.cn/handle/321008/170804]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Xu, Peijun; Li, Guohui
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Lab Mol Modeling & Design, Dalian, Peoples R China
2.Liaohe Oil Field Gen Hosp, Panjin, Peoples R China
3.Liaoning Normal Univ, Sch Phys & Elect Technol, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714		 Cao, Liaoran,Cheng, Liwei,Tang, Tianbao,et al. Understanding enzyme reactions using enhanced sampling techniques[J]. MOLECULAR SIMULATION,2016,42(10):846-854.
APA Cao, Liaoran.,Cheng, Liwei.,Tang, Tianbao.,Liu, Jiahui.,Zhang, Depeng.,...&Li, Guohui.(2016).Understanding enzyme reactions using enhanced sampling techniques.MOLECULAR SIMULATION,42(10),846-854.
MLA Cao, Liaoran,et al."Understanding enzyme reactions using enhanced sampling techniques".MOLECULAR SIMULATION 42.10(2016):846-854.

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来源：大连化学物理研究所

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