[双层膜中脂质堆积与流动性的分子动力学模拟]

[Molecular dynamics simulation of packing and mobility of lipids in bilayer membranes].

作者信息

Zlenko D V, Krasil'nikov P M, Rubin A B

出版信息

Biofizika. 2011 Mar-Apr;56(2):255-64.

Abstract

A model of DSPC lipid membrane in gel and liquid-crystalline states has been developed. The parameters have been determined that enable one to calculate the molecular dynamics of lipid bilayers in the full-atromic approximation. The parameters of packing and mobility of lipid molecules for the liquid crystalline state of the bilayer have been calculated. The values agree well with experimental data. Based on the model of the liquid crystalline state of the membrane, a system in the gel-like state has been constructed. The model of the gel-like state reproduces well the packing of lipids in real bilayers, whereas the mobility of molecules in the gel-like state was found to be overestimated.

摘要

已建立了二硬脂酰磷脂酰胆碱（DSPC）脂质膜在凝胶态和液晶态的模型。确定了一些参数，这些参数能够让人在全原子近似下计算脂质双层的分子动力学。已计算出双层液晶态脂质分子的堆积和迁移率参数。这些值与实验数据吻合良好。基于膜的液晶态模型，构建了类凝胶态的体系。类凝胶态模型很好地再现了真实双层中脂质的堆积情况，然而发现类凝胶态分子的迁移率被高估了。