膜表面糖脂的计算机建模。
Computer modelling of glycolipids at membrane surfaces.
作者信息
Ram P, Kim E, Thomson D S, Howard K P, Prestegard J H
机构信息
Department of Chemistry, Yale University, New Haven, Connecticut 06511.
出版信息
Biophys J. 1992 Dec;63(6):1530-5. doi: 10.1016/S0006-3495(92)81729-0.
Abstract
Interactions of membrane anchored molecules such as glycolipids with a membrane surface are important in determining headgroup conformation. It is therefore essential to represent these membrane surface interactions in molecular modeling studies of glycolipids and other membrane bound molecules. We introduce here an energy term that represents the interaction of molecules with a membrane bilayer. This membrane interaction energy term has been added to the potential energy function of a molecular dynamics and mechanics program and has been parameterized using partition coefficients between an aqueous solution and a vesicular membrane for two model glycolipids.
摘要
诸如糖脂等膜锚定分子与膜表面的相互作用对于确定头部基团构象很重要。因此，在糖脂和其他膜结合分子的分子建模研究中表示这些膜表面相互作用至关重要。我们在此引入一个表示分子与膜双层相互作用的能量项。这个膜相互作用能量项已被添加到分子动力学和力学程序的势能函数中，并已使用两种模型糖脂在水溶液和囊泡膜之间的分配系数进行了参数化。
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