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隐式溶剂中的柔性脂质双层膜。

Flexible lipid bilayers in implicit solvent.

作者信息

Brannigan Grace, Philips Peter F, Brown Frank L H

机构信息

Department of Physics and Astronomy, University of California, Santa Barbara, 93106-9530, USA.

出版信息

Phys Rev E Stat Nonlin Soft Matter Phys. 2005 Jul;72(1 Pt 1):011915. doi: 10.1103/PhysRevE.72.011915. Epub 2005 Jul 26.

Abstract

A minimalist simulation model for lipid bilayers is presented. Each lipid is represented by a flexible chain of beads in implicit solvent. The hydrophobic effect is mimicked through an intermolecular pair potential localized at the "water"/hydrocarbon tail interface. This potential guarantees realistic interfacial tensions for lipids in a bilayer geometry. Lipids self-assemble into bilayer structures that display fluidity and elastic properties consistent with experimental model membrane systems. Varying molecular flexibility allows for tuning of elastic moduli and area per molecule over a range of values seen in experimental systems.

摘要

提出了一种用于脂质双层的极简模拟模型。每个脂质由隐式溶剂中一串柔性珠子表示。疏水效应通过位于“水”/烃尾界面的分子间对势来模拟。该势保证了双层几何结构中脂质具有逼真的界面张力。脂质自组装成双层结构,其流动性和弹性特性与实验模型膜系统一致。改变分子柔性可在实验系统中观察到的一系列值范围内调节弹性模量和每个分子的面积。

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