Molecular Dynamics Simulations of DOPC Lipid Bilayers: The Effect of Lennard-Jones Parameters of Hydrocarbon Chains

作     者：Anping Liu Xiaoyang Qi 

作者机构：Department of Internal Medicine University of Cincinnati College of Medicine Division of Human Genetics Department of Leadership Computing Facility Argonne National Laboratory Argonne IL USA 

出 版 物：《Computational Molecular Bioscience》 (计算分子生物学（英文）)

年 卷 期：2012年第2卷第3期

页      面：78-82页

学科分类：1002[医学-临床医学] 100214[医学-肿瘤学] 10[医学] 

主　　题：Molecular Dynamics Simulations DOPC Lipid Bilayers 

摘      要：The current Chemistry at Harvard Molecular Mechanics (CHARMM) force field cannot accurately describe the properties of unsaturated phospholipid membranes. In this paper, a series of simulations was performed in which the Lennard- Jones (L-J) parameters of lipid acyl chains of dioleoylphosphatidylcholine (DOPC) were systematically adjusted. The results showed that adjustment of the L-J parameters in lipid acyl chains can significantly improve the current CHARMM force field. It was found that the L-J parameters have different influences on the order parameters of the top half and bottom half of the chain, separated by the cis double bond. The order parameters of the top half and the bottom half of the chain are related to the area/lipid and the length of the chain, respectively.