Flexible lipid bilayers in implicit solvent
Flexible lipid bilayers in implicit solvent
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DOI：
10.1103/physreve.72.011915
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发表时间：
2005-07-01
影响因子：
2.4
通讯作者：
Brown, FLH
中科院分区：
文献类型：
--
作者：
Brannigan, G;Philips, PF;Brown, FLH
提出了一种极小化的脂双层模拟模型。每种脂类由隐含溶剂中的一条柔性珠链表示。这种疏水效应是通过位于“水”/碳氢化合物尾部界面的分子间势对来模拟的。这种势能保证了双层几何结构中脂质的真实界面张力。脂类自组装成双层结构，表现出与实验模型膜系统一致的流动性和弹性性质。不同的分子弹性允许在实验系统中看到的一系列值上调节每个分子的弹性模数和面积。
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.