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Mesoscale Simulation of Vesiculation of Lipid Droplets
Rui Xu,Zi-lu Wang,Xue-hao He*
Author NameAffiliationE-mail
Rui Xu Department of Polymer Science and Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China  
Zi-lu Wang Department of Polymer Science and Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China  
Xue-hao He* Department of Chemistry, School of Science, Tianjin University, and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072, China xhhe@tju.edu.cn 
Abstract:
An implicit solvent coarse-grained (CG) lipid model using three beads to reflect the basically molecular structure of two-tailed lipid is developed. In this model, the nonbonded interaction employs a variant MIE potential and the bonded interaction utilizes a Harmonic potential form. The CG force field parameters are achieved by matching the structural and mechan-ical properties of dipalmitoylphosphatidylcholine (DPPC) bilayers. The model successfully reproduces the formation of lipid bilayer from a random initial state and the spontaneous vesiculation of lipid bilayer from a disk-like structure. After that, the model is used to sys-tematically study the vesiculation processes of spherical and cylindrical lipid droplets. The results show that the present CG model can effectively simulate the formation and evolution of mesoscale complex vesicles.
Key words:  Mesoscale simulation, Implicit solvent coarse-grained lipid model, Lipid droplet, Complex vesicle
FundProject:
磷脂微滴囊泡化的介观模拟
徐蕊,王子璐,何学浩*
摘要:
发展了一种非显示溶剂的粗粒化三粒子磷脂模型,该模型明确反映磷脂分子的双尾结构.模型分别采用变形的MIE作用势和Harmonic作用势描述分子间非成键和分子内成键相互作用,粗粒化力场参数通过拟合DPPC双分子层的结构和力学性质获得.该粗粒化模型成功重现了磷脂分子从随机初始态到双分子层和从盘状结构到囊泡的形成过程.应用该模型系统研究了球形和柱形磷脂微滴囊泡化的过程,结果表明此模型能有效地模拟介观尺度下复杂磷脂囊泡的形成及演化.
关键词:  介观尺度模拟,粗粒化磷脂模型,磷脂微滴,复杂囊泡
DOI:10.1063/1674-0068/27/06/663-671
分类号: