蒙特卡洛模拟

Monte Carlo simulations.

作者信息

Earl David J, Deem Michael W

机构信息

Department of Chemistry, University of Pittsburgh, Pittsburgh, PA, USA.

出版信息

Methods Mol Biol. 2008;443:25-36. doi: 10.1007/978-1-59745-177-2_2.

DOI:10.1007/978-1-59745-177-2_2

PMID:18446280

Abstract

A description of Monte Carlo methods for simulation of proteins is given. Advantages and disadvantages of the Monte Carlo approach are presented. The theoretical basis for calculating equilibrium properties of biological molecules by the Monte Carlo method is presented. Some of the standard and some of the more recent ways of performing Monte Carlo on proteins are presented. A discussion of the estimation of errors in properties calculated by Monte Carlo is given.

摘要

给出了用于蛋白质模拟的蒙特卡罗方法的描述。介绍了蒙特卡罗方法的优缺点。阐述了用蒙特卡罗方法计算生物分子平衡性质的理论基础。介绍了一些对蛋白质进行蒙特卡罗模拟的标准方法和一些更新的方法。对蒙特卡罗计算性质的误差估计进行了讨论。