Brasseur R, Deleers M, Malaisse W J, Ruysschaert J M
Proc Natl Acad Sci U S A. 1982 May;79(9):2895-7. doi: 10.1073/pnas.79.9.2895.
A possible conformation of the complex formed by one calcium ion and two molecules of the ionophore A23187 at a simulated lipid--water interface was predicted by a variant method for conformational analysis. This method takes into account, in addition to the Van der Waals energy, electrostatic interaction, and torsional potential, the alteration of electrostatic forces attributable to changes in dielectric constant at the interface and the transfer energy for each part of the complex as it moves through the lipid-water interface. The most probable conformer was characterized by a two-fold axial symmetry that was maintained during transition to the hydrophobic bulk conformation. Minor changes in the interfacial structure were sufficient to achieve the configuration characteristic of the hydrophobic bulk phase.
通过一种构象分析的变体方法预测了在模拟脂质 - 水界面处由一个钙离子和两个离子载体A23187分子形成的复合物的可能构象。该方法除了考虑范德华力、静电相互作用和扭转势外，还考虑了由于界面处介电常数变化引起的静电力改变以及复合物各部分在穿过脂质 - 水界面时的转移能。最可能的构象体具有二重轴对称性，在向疏水本体构象转变过程中保持不变。界面结构的微小变化足以实现疏水本体相的构型特征。
