MEMBRANE CROSSING BY A POLAR MOLECULE - A MOLECULAR-DYNAMICS SIMULATION

被引：15

作者：

PACI, E ^{[1
]}

MARCHI, M ^{[1
]}

机构：

[1] ECOLE NORMALE SUPER LYON,CTR EUROPEEN CALCUL ATOM & MOLEC,F-69364 LYON 7,FRANCE

来源：

MOLECULAR SIMULATION | 1994年 / 14卷 / 01期

关键词：

NUMERICAL SIMULATION; MOLECULAR DYNAMICS; LIPID BILAYER; MEMBRANE; PERMEABILITY;

D O I：

10.1080/08927029408022003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This paper is concerned with the permeability of a glycerolipid bilayer to a polar molecule. We have simulated by molecular dynamics the interaction between a molecule of dimethyl sulfoxide (DMSO) and a membrane of glycerol monoleate in solution. We find that the structure of the membrane is affected only locally by the crossing of the polar molecule. The DMSO molecule opens a hole at the surface of the bilayer which allows a water molecule to penetrate inside. This water is then expelled as the DMSO penetrates more deeply inside. Finally we find that the energetics of crossing is affected by structural transformations occuring on a timescale of 20 ps and over.

引用

页码：1 / 10

页数：10