Cholesterol effects on the phospholipid condensation and packing in the bilayer: a molecular simulation study

FEBS Letters

Pasenkiewicz-Gierula, Marta¹  Róg, Tomasz¹ 

[1] Department of Biophysics, Institute of Molecular Biology, Jagiellonian University, Al. Mickiewicza 3, 31-120 Cracow, Poland

关键词: Phosphatidylcholine;    Molecular dynamics;    Chain order;    Van der Waals interaction;    Atom density profile;    PC;    phosphatidylcholine;    DMPC;    dimyristoylphosphatidylcholine;    Chol;    cholesterol;    RDF;    radial distribution function;    vdW;    van der Waals;    MD;    molecular dynamics;    OPLS;    optimised potentials for liquid simulations;   

DOI  :  10.1016/S0014-5793(01)02668-0

学科分类：生物化学/生物物理

来源: John Wiley & Sons Ltd.

【 摘 要 】

A 15-ns molecular dynamics simulation of the fully hydrated liquid–crystalline dimyristoylphosphatidylcholine–cholesterol (DMPC–Chol) bilayer containing ∼22 mol% Chol was carried out. The generated trajectory was analysed to investigate the mechanism of the Chol condensing effect on DMPC hydrocarbon chains and the influence of Chol on the chain packing in the membrane. Chol was found to induce stronger van der Waals interactions among the chains, whereas its interactions with the chains were weak. In the DMPC–Chol bilayer, as in the DMPC bilayer, DMPC chains were regularly packed around a chosen chain but around a Chol molecule they were not. DMPC γ chains made closer contacts with Chol than the β chains.

【 授权许可】

Unknown