Computationally efficient prediction of area per lipid

被引：19

作者：

Chaban, Vitaly ^{[1
]}

机构：

[1] Univ So Denmark, MEMPHYS Ctr Biomembrane Phys, DK-5230 Odense M, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 616卷

基金：

新加坡国家研究基金会;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; PHASE-TRANSITION; FORCE-FIELD; PLANAR BILAYERS; POPC BILAYERS; FLIP-FLOP; WATER; HYDRATION; MODEL; GEL;

D O I：

10.1016/j.cplett.2014.10.015

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：

Area per lipid (APL) is an important property of biological and artificial membranes. Newly constructed bilayers are characterized by their APL and newly elaborated force fields must reproduce APL. Computer simulations of APL are very expensive due to slow conformational dynamics. The simulated dynamics increases exponentially with respect to temperature. APL dependence on temperature is linear over an entire temperature range. I provide numerical evidence that thermal expansion coefficient of a lipid bilayer can be computed at elevated temperatures and extrapolated to the temperature of interest. Thus, sampling times to predict accurate APL are reduced by a factor of 10. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：25 / 29

页数：5

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