Understanding enzyme reactions using enhanced sampling techniques

被引：0
|
作者：
Cao, Liaoran [1 ]
Cheng, Liwei [2 ]
Tang, Tianbao [3 ]
Liu, Jiahui [3 ]
Zhang, Depeng [3 ]
Xu, Peijun [3 ]
Li, Guohui [1 ]
机构：
[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
来源：
MOLECULAR SIMULATION | 2016年 / 42卷 / 10期
关键词：
Enhanced sampling; path finding; enzyme reactions; rare events; FREE-ENERGY CALCULATIONS; ACCELERATED MOLECULAR-DYNAMICS; COUPLED PROMOTING MOTIONS; ELASTIC BAND METHOD; REPLICA-EXCHANGE; MONTE-CARLO; TRANSITION-STATES; CONFORMATIONAL TRANSITIONS; SIMULATION METHOD; ORTHOGONAL SPACE;
D O I：
10.1080/08927022.2015.1132316
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
引用
收藏
页码：846 / 854
页数：9
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