Molecular dynamics simulations of water and biomolecules with a Monte Carlo constant pressure algorithm

被引：283

作者：

Åqvist, J ^{[1
]}

Wennerström, P ^{[1
]}

Nervall, M ^{[1
]}

Bjelic, S ^{[1
]}

Brandsdal, BO ^{[1
]}

机构：

[1] Uppsala Univ, Biomed Ctr, Dept Cell & Mol Biol, Box 596, SE-75124 Uppsala, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 384卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2003.12.039

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：

A mixed molecular dynamics/Monte Carlo (MD/MC) algorithm for constant pressure simulations of arbitrary molecular systems is examined. Calculations are reported at ambient and high pressures both for liquid water systems and for a chemical reaction step in a solvated enzyme utilizing empirical valence bond potentials. The present method reproduces earlier reported results well and is computationally efficient since it does not require the virial to be evaluated at each MD step. It is also found that the effects of introducing MC volume steps on the dynamics of the system are negligible provided that the volume step sizes and updating frequencies are appropriately chosen. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：288 / 294

页数：7

共 33 条

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