MOLECULAR SIMULATION OF α-TOCOPHEROL PASSING ACROSS DPPC LIPID USING POTENTIAL OF MEAN FORCE AND ACCELERATED MOLECULAR DYNAMICS METHOD

被引：3

作者：

Meng, Fancui ^{[1
,2
]}

机构：

[1] Tianjin Inst Pharmaceut Res, Tianjin Key Lab Mol Design & Drug Discovery, Tianjin 300193, Peoples R China

[2] Tianjin Inst Pharmaceut Res, State Key Lab Drug Delivery Technol & Pharmacokin, Tianjin 300193, Peoples R China

来源：

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2013年 / 12卷 / 08期

基金：

中国国家自然科学基金;

关键词：

DPPC; alpha-tocopherol; accelerated molecular dynamics; potential of mean force (PMF); VITAMIN-E; MEMBRANES; EFFICIENT; DISEASE; RISK;

D O I：

10.1142/S0219633613410113

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this paper the process of alpha-tocopherol (TCP) passing across DPPC membrane was simulated using both the potential of mean force (PMF) and the accelerated molecular dynamics (aMD) methods, respectively. Energy properties, hydrogen bonds and orientation have been compared between these two methods and several conclusions have been obtained. The results indicate that TCP tends to stay at z = 1.2nm of lipid bilayer. The binding free energy profiles of these two methods are alike. All these show that aMD could obtain comparable results as PMF method, while needs less computation time and resources. Therefore, aMD method could be used as an alternative method for prediction of transport properties of drug-lipid system.

引用

页数：16

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