生物分子的定量计算机模拟：简要概述

Quantitative computer simulations of biomolecules: a snapshot.

作者信息

Yang Wei, Nymeyer Hugh, Zhou Huan-Xiang, Berg Bernd, Brüschweiler Rafael

机构信息

School of Computational Science, Florida State University, Tallahassee, Florida 32306, USA.

出版信息

J Comput Chem. 2008 Mar;29(4):668-72. doi: 10.1002/jcc.20819.

DOI:10.1002/jcc.20819

PMID:17708535

Abstract

A recent workshop titled "Quantitative Computational Biophysics" at Florida State University provided an overview of the state of the art in quantitative modeling of biomolecular systems. The presentations covered a wide range of interrelated topics, including the development and validation of force fields, the modeling of protein-protein interactions, the sampling of conformational space, and the assessment of equilibration and statistical errors. Substantial progress in all these areas was reported.

摘要

佛罗里达州立大学最近举办了一场题为“定量计算生物物理学”的研讨会，概述了生物分子系统定量建模的最新技术水平。报告涵盖了广泛的相互关联的主题，包括力场的开发与验证、蛋白质-蛋白质相互作用的建模、构象空间的采样以及平衡和统计误差的评估。会上报告了所有这些领域都取得了重大进展。