title: 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.
authors.affiliation: Division of Applied Mathematics, Brown University, Providence, RI 02912, USA. George_Karniadakis@brown.edu.
authors.forename: Xuejin
authors.initials: X
authors.lastname: Li
authors.forename: Yu-Hang
authors.initials: YH
authors.lastname: Tang
authors.forename: Haojun
authors.initials: H
authors.lastname: Liang
authors.forename: George Em
authors.initials: GE
authors.lastname: Karniadakis
mesh_terms: D004912:Erythrocytes / Q000737:chemistry / Q000502:physiology; D006451:Hemoglobin, Sickle / Q000737:chemistry / Q000378:metabolism; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D053835:Unilamellar Liposomes / Q000737:chemistry* / Q000378:metabolism
chemical_list: D006451:Hemoglobin, Sickle; D053835:Unilamellar Liposomes