Department of Chemistry, The James Franck Institute, Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, USA.
J Chem Phys. 2017 Jul 28;147(4):044101. doi: 10.1063/1.4993514.
We present the Mesoscopic Membrane with Proteins (MesM-P) model, an extension of a previously developed elastic membrane model for mesoscale simulations of lipid membranes. MesM-P employs a discrete mesoscopic quasi-particle approach to model protein-facilitated shape and topology changes of the lipid membrane on length and time scales inaccessible to all-atom and quasimolecular coarse-grained molecular dynamics simulations. We investigate the ability of MesM-P to model the behavior of large lipid vesicles as a function of bound protein density. We find four distinct mechanisms for protein aggregation on the surface of the membrane, depending on membrane stiffness and protein spontaneous curvature. We also establish a connection between MesM-P and the results of higher resolution coarse-grained molecular dynamics simulations.
我们提出了介观膜与蛋白（MesM-P）模型，这是先前开发的弹性膜模型的扩展，用于对脂质膜进行介观模拟。MesM-P 采用离散介观拟粒子方法来模拟在全原子和准分子粗粒分子动力学模拟无法达到的长度和时间尺度上，蛋白促进的脂质膜形状和拓扑变化。我们研究了 MesM-P 模拟大脂质囊泡行为的能力，作为结合蛋白密度的函数。我们发现了四种不同的蛋白在膜表面聚集的机制，这取决于膜的刚度和蛋白的自发曲率。我们还在 MesM-P 和更高分辨率粗粒分子动力学模拟结果之间建立了联系。
