Vanderkooi G
Department of Chemistry, Northern Illinois University, DeKalb 60115.
Chem Phys Lipids. 1990 Sep;55(3):253-64. doi: 10.1016/0009-3084(90)90163-l.
Computational procedures have been developed by which the total energy of a lipid multibilayer can be calculated and minimized. The energy is expressed as a sum of non-bonded, electrostatic, hydrogen bonded and torsional energy terms and includes intramolecular and intermolecular components. Calculations were carried out on three lipid crystals for which structural data are available from X-ray diffraction analysis. For each crystal, the energy was minimized as a function of all bond rotations, molecular rotations and translations and the lattice constants. The minimized structures differed by only small amounts from the experimental structures, which confirms the validity of the current set of energy functions and parameters for use with lipids. The intermolecular energy of each crystal is analyzed in terms of lateral interactions, interactions between the two monolayers of the same bilayer and interactions between bilayers. The intermolecular non-bonded energy per CH2 or CH3 group in the acyl chains is also given.
已经开发出了一些计算程序，通过这些程序可以计算并最小化脂质多层膜的总能量。该能量表示为非键合、静电、氢键和扭转能项的总和，并且包括分子内和分子间成分。对三种脂质晶体进行了计算，对于这些晶体，可从X射线衍射分析获得结构数据。对于每种晶体，能量作为所有键旋转、分子旋转和平移以及晶格常数的函数被最小化。最小化后的结构与实验结构仅存在少量差异，这证实了当前用于脂质的能量函数和参数集的有效性。从横向相互作用、同一双层的两个单层之间的相互作用以及双层之间的相互作用方面分析了每种晶体的分子间能量。还给出了酰基链中每个CH2或CH3基团的分子间非键合能量。
