胆固醇与磷脂之间的非极性相互作用：分子动力学模拟研究

Non-polar interactions between cholesterol and phospholipids: a molecular dynamics simulation study.

作者信息

Róg Tomasz, Pasenkiewicz-Gierula Marta

机构信息

Department of Biophysics, Faculty of Biotechnology, Jagiellonian University, ul. Gronostajowa 7, Kraków 30-387, Poland.

出版信息

Biophys Chem. 2004 Feb 1;107(2):151-64. doi: 10.1016/j.bpc.2003.09.002.

DOI:10.1016/j.bpc.2003.09.002

PMID:14962596

Abstract

A 15-ns molecular dynamics simulation of the fully hydrated dimyristoylphosphatidylcholine-cholesterol (DMPC-Chol) bilayer containing approximately 22 mol% Chol was carried out. An 8-ns trajectory was analysed to investigate the effect of Chol on the chain packing in the bilayer core. While the packing of DMPC chains on the smooth alpha-face side of the Chol ring is similar to that in the pure DMPC bilayer, the packing on the rough beta-face side is less regular and less tight. Two methyl groups located on the Chol beta-face disturb the packing; in effect, van der Waals (vdW) interactions between Chol rings and DMPC chains are weaker than the ones between sole DMPC chains. VdW interactions between an alkyl chain of DMPC and an isooctyl tail of Chol are similarly strong as those between two DMPC chains.

摘要

对含有约22摩尔%胆固醇的完全水合二肉豆蔻酰磷脂酰胆碱 - 胆固醇（DMPC - Chol）双层进行了15纳秒的分子动力学模拟。分析了一条8纳秒的轨迹，以研究胆固醇对双层核心中链堆积的影响。虽然胆固醇环光滑α面一侧的DMPC链堆积与纯DMPC双层中的相似，但粗糙β面一侧的堆积则不太规则且不太紧密。位于胆固醇β面上的两个甲基扰乱了堆积；实际上，胆固醇环与DMPC链之间的范德华（vdW）相互作用比单独的DMPC链之间的相互作用弱。DMPC的烷基链与胆固醇的异辛基尾部之间的vdW相互作用与两条DMPC链之间的相互作用同样强烈。