Molecular Dynamics Simulations of DPPC Bilayers Using "LIME", a New Coarse-Grained Model

被引:39
|
作者
Curtis, Emily M. [1 ]
Hall, Carol K. [1 ]
机构
[1] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 2013年 / 117卷 / 17期
基金
美国国家科学基金会; 美国国家卫生研究院;
关键词
PEGYLATED-LIPOSOMAL DOXORUBICIN; LIPID-BILAYERS; TRANSBILAYER MOVEMENT; PHASE-TRANSITION; FORCE-FIELD; FLIP-FLOP; GEL; PHOSPHOLIPIDS; CHAIN; DRUG;
D O I
10.1021/jp309712b
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
A new intermediate resolution model for phospholipids, LIME, designed for use with discontinuous molecular dynamics (DMD) simulations is presented. The implicit solvent model was developed using a multiscale modeling approach in which the geometric and energetic parameters are obtained by collecting data from atomistic simulations of a system composed of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) molecules and explicit water. In the model, 14 coarse-grained sites that are classified as 1 of 6 types represent DPPC. DMD simulations performed on a random solution of DPPC. resulted in the formation of a defect-free bilayer in less than 4 h. The bilayer formed quantitatively reproduces the main structural properties (e g, area per lipid, bilayer thickness;. bond order parameters) that are observed. experimentally. In addition, the bilayer transitions from a liquid-crystalline phase to a tilted gel phase when the temperature is reduced Transbilayer movement of a lipid from the bottom leaflet to the top leaflet is the temperature is increased.
引用
收藏
页码:5019 / 5030
页数:12
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