Computer simulation studies of biomembranes using a coarse grain model

被引：82

作者：

Lopez, CF

Moore, PB

Shelley, JC

Shelley, MY

Klein, ML ^{[1
]}

机构：

[1] Univ Penn, Ctr Mol Modeling, Dept Chem, Philadelphia, PA 19104 USA

[2] Schrodinger Inc, Portland, OR 97201 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2002年 / 147卷 / 1-2期

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

DMPC; surfactant solutions; lipid simulation; molecular dynamics;

D O I：

10.1016/S0010-4655(02)00195-9

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A computationally efficient coarse grain (CG) model designed to mimic the lipid molecule, dimyristoylphosphatidylcholine (DMPC) is used to study the self-assembly of a lamellar bilayer starting from a disordered configuration. The utility of the CG model is illustrated by examining structural and dynamical properties of a hydrated bilayer system containing 1024 lipid molecules. Comparisons with results for an all-atom model of DMPC suggest that the CG model is about four orders of magnitude less demanding of CPU time. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 6

页数：6

共 30 条

[1] Phospholipid component volumes: Determination and application to bilayer structure calculations [J].