Brownian Dynamics Simulations of Biological Molecules

被引：47

作者：

Huber, Gary A. ^{[1
,2
]}

McCammon, J. Andrew ^{[1
,2
]}

机构：

[1] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA

[2] Univ Calif San Diego, Dept Pharmocol, La Jolla, CA 92093 USA

来源：

TRENDS IN CHEMISTRY | 2019年 / 1卷 / 08期

基金：

美国国家卫生研究院;

关键词：

DIHYDROFOLATE-REDUCTASE; ASSOCIATION KINETICS; SUPEROXIDE-DISMUTASE; PROTEIN SOLUTIONS; BINDING; DIFFUSION; RECEPTOR; ELECTROSTATICS; TRANSITIONS; PREDICTION;

D O I：

10.1016/j.trechm.2019.07.008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Brownian dynamics (BD) is a technique for carrying out computer simulations of physical systems that are driven by thermal fluctuations. Biological systems at the macromolecular and cellular level, while falling in the gap between well-established atomic-level models and continuum models, are especially suitable for such simulations. We present a brief history, examples of important biological processes that are driven by thermalmotion, and those that have been profitably studied by BD. We also present some of the challenges facing developers of algorithms and software, especially in the attempt to simulate larger systems more accurately and for longer times.

引用

收藏

页码：727 / 738

页数：12

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