de Vries Alex H, Mark Alan E, Marrink Siewert J
Department of Biophysical Chemistry, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
J Am Chem Soc. 2004 Apr 14;126(14):4488-9. doi: 10.1021/ja0398417.
Molecular dynamics simulations have been used to study the spontaneous aggregation of a concentrated solution of dipalmitoylphosphatidylcholine (DPPC) molecules in water into a small vesicle. The molecules were represented in atomistic detail. Starting from a DPPC solution in water, an oblong vesicle with a long axis of 15 nm and short axes of 10 nm was formed spontaneously. After 90 ns of simulation, the vesicle contained a number of water pores. Water pores were shown to facilitate exchange of lipids between inner and outer leaflets. Lipid tails were shown to be less ordered in the inner leaflet of the vesicle, as compared to those in the outer leaflet of the vesicle and an equilibrated lamellar bilayer.
分子动力学模拟已被用于研究二棕榈酰磷脂酰胆碱（DPPC）分子在水中的浓溶液自发聚集成小囊泡的过程。分子以原子细节表示。从水中的DPPC溶液开始，自发形成了一个长轴为15纳米、短轴为10纳米的椭圆形囊泡。经过90纳秒的模拟后，囊泡包含一些水孔。水孔被证明有助于脂质在内层和外层小叶之间的交换。与囊泡外层小叶和平衡的层状双分子层中的脂质尾部相比，囊泡内层小叶中的脂质尾部有序性较低。
