Reaching biological timescales with all-atom molecular dynamics simulations

被引：111
|
作者：
Zwier, Matthew C. [1 ]
Chong, Lillian T. [1 ]
机构：
[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
来源：
CURRENT OPINION IN PHARMACOLOGY | 2010年 / 10卷 / 06期
基金：
美国国家科学基金会;
关键词：
ENSEMBLE BROWNIAN DYNAMICS; CONFORMATIONAL-CHANGE; FORCE-FIELDS; TRANSITION; FLEXIBILITY; EFFICIENT; PROTEINS; KINETICS; DOMAIN;
D O I：
10.1016/j.coph.2010.09.008
中图分类号：
R9 [药学];
学科分类号：
1007 ;
摘要：
Molecular dynamics (MD) simulations can provide atomically detailed views of protein motions, sampling multiple timescales ranging from femtoseconds to nanoseconds on typical computing resources The reach' of these computer simulations toward biologically relevant timescales (microseconds and beyond) has been improving with advances in hardware and software as well as the development of enhanced sampling techniques This review outlines these advances, focusing on techniques that also provide realistic, unperturbed kinetics These longer-timescale MD simulations can provide detailed insights into the mechanisms of biological events potentially aiding the design of pharmaceuticals
引用
收藏
页码：745 / 752
页数：8
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