Laboratorio de Sistemas Complejos, Departamento de Computación, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina.
Biochem Biophys Res Commun. 2012 Jun 29;423(2):325-30. doi: 10.1016/j.bbrc.2012.05.122. Epub 2012 May 31.
Molecular dynamics (MD) has been shown to be a useful tool for unveiling many aspects of pore formation in lipid membranes under the influence of an applied electric field. However, the study of the structure and transport properties of electropores by means of MD has been hampered by difficulties in the maintenance of a stable electropore in the typically small simulated membrane patches. We describe a new simulation scheme in which an initially larger porating field is systematically reduced after pore formation to lower stabilizing values to produce stable, size-controlled electropores, which can then be characterized at the molecular level. A new method allows the three-dimensional modeling of the irregular shape of the pores obtained as well as the quantification of its volume. The size of the pore is a function of the value of the stabilizing field. At lower fields the pore disappears and the membrane recovers its normal shape, although in some cases long-lived, fragmented pores containing unusual lipid orientations in the bilayer are observed.
分子动力学（MD）已被证明是一种有用的工具，可以揭示在施加电场的影响下，脂质膜中孔形成的许多方面。然而，通过 MD 研究电穿孔的结构和传输特性一直受到在典型的小模拟膜片中维持稳定电穿孔的困难的阻碍。我们描述了一种新的模拟方案，其中在形成孔后系统地减小初始较大的穿孔场，以降低稳定化值，从而产生稳定、尺寸可控的电穿孔，然后可以在分子水平上对其进行表征。一种新的方法允许对所得到的不规则形状的孔进行三维建模，并对其体积进行定量。孔的大小是稳定化场值的函数。在较低的场强下，孔消失，膜恢复正常形状，尽管在某些情况下，会观察到含有双层中异常脂质取向的长寿命、碎片化的孔。
