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Large-scale dissipative particle dynamics simulations of self-assembled amphiphilic systems.

ABSTRACT: We present large-scale simulation results on the self-assembly of amphiphilic systems in bulk solution and under soft confinement. Self-assembled unilamellar and multilamellar vesicles are formed from amphiphilic molecules in bulk solution. The system is simulated by placing amphiphilic molecules inside large unilamellar vesicles (LUVs) and the dynamic soft confinement-induced self-assembled vesicles are investigated. Moreover, the self-assembly of sickle hemoglobin (HbS) is simulated in a crowded and fluctuating intracellular space and our results demonstrate that the HbS self-assembles into polymer fibers causing the LUV shape to be distorted.

SUBMITTER: Li X

PROVIDER: S-EPMC4118211 | biostudies-literature | 2014 Aug

REPOSITORIES: biostudies-literature

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Large-scale dissipative particle dynamics simulations of self-assembled amphiphilic systems.

Li Xuejin X Tang Yu-Hang YH Liang Haojun H Karniadakis George Em GE

Chemical communications (Cambridge, England) 20140801 61

We present large-scale simulation results on the self-assembly of amphiphilic systems in bulk solution and under soft confinement. Self-assembled unilamellar and multilamellar vesicles are formed from amphiphilic molecules in bulk solution. The system is simulated by placing amphiphilic molecules inside large unilamellar vesicles (LUVs) and the dynamic soft confinement-induced self-assembled vesicles are investigated. Moreover, the self-assembly of sickle hemoglobin (HbS) is simulated in a crowd ...[more]

PMID: 24938634

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