Li Xuejin, Tang Yu-Hang, Liang Haojun, Karniadakis George Em
Division of Applied Mathematics, Brown University, Providence, RI 02912, USA.
Chem Commun (Camb). 2014 Aug 7;50(61):8306-8. doi: 10.1039/c4cc03096f.
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.
我们展示了两亲性体系在本体溶液和软受限条件下自组装的大规模模拟结果。在本体溶液中，两亲性分子形成了自组装的单层和多层囊泡。通过将两亲性分子置于大单层囊泡（LUVs）内部对该体系进行模拟，并研究了动态软受限诱导的自组装囊泡。此外，在拥挤且波动的细胞内空间中模拟了镰状血红蛋白（HbS）的自组装，我们的结果表明，HbS自组装成聚合物纤维，导致LUV的形状发生扭曲。
