模拟分析EcClC通道蛋白二聚体分离的微观变化

Simulation and Analysis of Microseperating Process of Homodimer Protein, EcClC

EcClC氯离子通道蛋白是一个同源二聚体,由两个结构相似的单体组成。根据已有的二聚体分离实验方法,运用分子动力学模拟方法,将EcClC蛋白两个单体接触面上的两个体积较小的非极性残基异亮氨酸变异为体积较大的芳香环残基色氨酸,观察整个二聚体分离的微观过程。在分离阶段,笔者分别计算了A链和B链的相互接触面积、相连的氢键个数、范德瓦尔斯势和静电势随时间的变化。结果显示这些参数随着二聚体的分离均有不同程度变化,其中,二聚体之间的接触面积随二聚体分离变化最为明显。

The chloridion transporter,EcClC,is a homodimer, which consists of two similar monomers.Based on the experiment of homodimer separation, with molecule dynamic simulation, the writer mutatedtwo smaller and nonpolar residues（isoleucine） into two bigger and aromatic residues（tryptophan）. In thesimulation process, the writer calculated the contact area,the number of Hbond,the potential devia-tions of vdw and electricity between chain A and chain B,and the all had varying degrees of change. Themost obverse change is the contact area between chain A and chain B.