Rui Xu, Zi-lu Wang, Xue-hao He. Mesoscale Simulation of Vesiculation of Lipid Droplets[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 663-671. doi: 10.1063/1674-0068/27/06/663-671
Citation: Rui Xu, Zi-lu Wang, Xue-hao He. Mesoscale Simulation of Vesiculation of Lipid Droplets[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 663-671. doi: 10.1063/1674-0068/27/06/663-671

Mesoscale Simulation of Vesiculation of Lipid Droplets

doi: 10.1063/1674-0068/27/06/663-671
  • Received Date: 2014-05-19
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Mesoscale Simulation of Vesiculation of Lipid Droplets

doi: 10.1063/1674-0068/27/06/663-671

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.

Rui Xu, Zi-lu Wang, Xue-hao He. Mesoscale Simulation of Vesiculation of Lipid Droplets[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 663-671. doi: 10.1063/1674-0068/27/06/663-671
Citation: Rui Xu, Zi-lu Wang, Xue-hao He. Mesoscale Simulation of Vesiculation of Lipid Droplets[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 663-671. doi: 10.1063/1674-0068/27/06/663-671

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