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生物膜模型的分子动力学模拟

Molecular dynamics simulations of biomembrane models.

作者信息

Vergoten G

机构信息

CRESIMM, Université des Sciences et Technologies de Lille, Villeneuve d'Ascq, France.

出版信息

Biospectroscopy. 1998;4(5 Suppl):S41-6. doi: 10.1002/(SICI)1520-6343(1998)4:5+<S41::AID-BSPY5>3.0.CO;2-G.

DOI:10.1002/(SICI)1520-6343(1998)4:5+<S41::AID-BSPY5>3.0.CO;2-G
PMID:9787913
Abstract

A molecular force field dedicated to molecular dynamics simulation of biomembranes was developed. It was parameterized on model compounds related to phospholipids and was able to reproduce at the same time structures, energies, and vibrational spectra. Cross terms in the potential energy function were introduced by solving the redundancy problem among internal coordinates. This force field was used in the 400-ps molecular dynamics simulation of a hydrated bilayer in the gel and liquid crystal phases. The conformational properties of the polar head groups were in particular agreement with the experimental observations using Raman scattering.

摘要

开发了一种专门用于生物膜分子动力学模拟的分子力场。它是根据与磷脂相关的模型化合物进行参数化的，能够同时再现结构、能量和振动光谱。通过解决内部坐标之间的冗余问题，在势能函数中引入了交叉项。该力场用于凝胶相和液晶相水合双层的400皮秒分子动力学模拟。极性头部基团的构象性质尤其与使用拉曼散射的实验观察结果一致。

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