Markvoort A J, Spijker P, Smeijers A F, Pieterse K, van Santen R A, Hilbers P A J
Department of Biomedical Engineering, Eindhoven University of Technology, The Netherlands.
J Phys Chem B. 2009 Jun 25;113(25):8731-7. doi: 10.1021/jp901277h.
A variety of factors, including changes in temperature or osmotic pressure, can trigger morphological transitions of vesicles. Upon osmotic upshift, water diffuses across the membrane in response to the osmotic difference, resulting in a decreased vesicle volume to membrane area ratio and, consequently, a different shape. In this paper, we study the vesicle deformations on osmotic deflation using coarse grained molecular dynamics simulations. Simple deflation of a spontaneously formed spherical vesicle results in oblate ellipsoid and discous vesicles. However, when the hydration of the lipids in the outer membrane leaflet is increased, which can be the result of a changed pH or ion concentration, prolate ellipsoid, pear-shaped and budded vesicles are formed. Under certain conditions the deflation even results in vesicle fission. The simulations also show that vesicles formed by a bilayer to vesicle transition are, although spontaneously formed, not immediately stress-free. Instead, the membrane is stretched during the final stage of the transition and only reaches equilibrium once the excess interior water has diffused across the membrane. This suggests the presence of residual membrane stress immediately after vesicle closure in experimental vesicle formation and is especially important for MD simulations of vesicles where the time scale to reach equilibrium is out of reach.
多种因素,包括温度或渗透压的变化,都能引发囊泡的形态转变。在渗透压升高时,水会因渗透压差异而跨膜扩散,导致囊泡体积与膜面积之比降低,进而形成不同的形状。在本文中,我们使用粗粒度分子动力学模拟研究了渗透压降低时囊泡的变形情况。自发形成的球形囊泡简单地放气会导致扁椭球形和盘状囊泡。然而,当外膜小叶中脂质的水合作用增加时(这可能是pH值或离子浓度变化的结果),会形成长椭球形、梨形和出芽的囊泡。在某些条件下,放气甚至会导致囊泡裂变。模拟还表明,由双层膜向囊泡转变形成的囊泡,尽管是自发形成的,但并非立即没有应力。相反,在转变的最后阶段膜会被拉伸,只有当多余的内部水分跨膜扩散后才会达到平衡。这表明在实验性囊泡形成过程中囊泡闭合后立即存在残余膜应力,这对于达到平衡的时间尺度无法实现的囊泡分子动力学模拟尤为重要。