Computer Simulation of the Solubilization of Liposomes by Bile Salts
Computer Simulation of the Solubilization of Liposomes by Bile Salts
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DOI：
10.1246/cl.2012.1066
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发表时间：
2012-10-05
影响因子：
1.6
通讯作者：
Schiller, Peter
中科院分区：
文献类型：
--
作者：
Moegel, Hans-Joerg;Wahab, Mirco;Schiller, Peter
采用MonteCarlo和Langevin动力学方法研究了胆盐对单层囊泡的增溶作用。通过使用二棕榈酰磷脂酰胆碱和胆酸钠的粗粒度模型，已经表明从囊泡到混合胶束的转变机制包括以下阶段：（a）胆汁盐从溶液相中分离并吸附在囊泡膜上，（B）随着膜中胆汁盐浓度的增加，孔形成增强，（c）蠕虫状混合胶束从孔中脱离，和（d）蠕虫状混合胶束衰变成较小的混合胶束，其具有降低的脂质与胆酸盐分子的比率。
The solubilization of a small unilamellar vesicle by bile salts is studied using Monte Carlo and Langevin dynamics simulation with an implicit solvent. By using coarse-grained models of dipalmitoylphosphatidylcholine and sodium cholate, it has been shown that the mechanism of transition from vesicle to mixed-micelle consists of the following stages: (a) separation of the bile salts from the solution phase and adsorption on the vesicle membrane, (b) enhanced pore formation with increasing bile salt concentration in the membrane, (c) detachment of worm-like mixed micelles from the pores, and (d) decay of the worm-like mixed micelles into smaller mixed micelles which have a reduced ratio of lipid to cholate molecules.