Ayton Gary S, Voth Gregory A
Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, 84112-0850, USA.
J Phys Chem B. 2009 Apr 2;113(13):4413-24. doi: 10.1021/jp8087868.
A hybrid analytic-systematic (HAS) coarse-grained (CG) lipid model is developed and employed in a large-scale simulation of a liposome. The methodology is termed hybrid analytic-systematic because one component of the interaction between CG sites is variationally determined from the multiscale coarse-graining (MS-CG) methodology, whereas the remaining component utilizes an analytic potential. The systematic component models the in-plane center-of-mass interaction of the lipids as determined from an atomistic-level MD simulation of a bilayer. The analytic component is based on the well-known Gay-Berne ellipsoid-of-revolution liquid-crystal model and is designed to model the highly anisotropic interactions at a highly coarse-grained level. The HAS CG approach is the first step in an "aggressive" CG methodology designed to model multicomponent biological membranes at very large length and time scales.
一种混合分析-系统（HAS）粗粒度（CG）脂质模型被开发出来，并应用于脂质体的大规模模拟。该方法被称为混合分析-系统，因为CG位点之间相互作用的一个组成部分是通过多尺度粗粒度（MS-CG）方法变分确定的，而其余部分则利用解析势。系统组成部分模拟了脂质的面内质心相互作用，这是通过双层的原子水平分子动力学模拟确定的。解析组成部分基于著名的盖伊-伯恩旋转椭球液晶模型，旨在在高度粗粒度水平上模拟高度各向异性的相互作用。HAS CG方法是一种“激进”的CG方法的第一步，该方法旨在在非常大的长度和时间尺度上模拟多组分生物膜。
