分子模拟蛋白质在氧化锌界面上的吸附  

Molecular Simulation of Adsorption of Protein on Zinc Oxide Interface

作　　者：韩振为[1] 周薇[1] 

机构地区：[1]天津大学化工学院,天津300072

出　　处：《天津大学学报》2007年第3期366-370,共5页Journal of Tianjin University(Science and Technology)

基　　金：国家自然科学基金资助项目(29806010).

摘　　要：采用分子力学、分子动力学方法模拟了周期性水环境下聚十赖氨酸在氧化锌界面上的吸附过程．模拟初始对水溶液进行了能量优化,对聚十赖氨酸和水整体进行了100 ps的分子动力学模拟．结果表明,聚十赖氨酸在氧化锌界面的吸附作用下构象发生变化,部分α螺旋结构消失．水溶液在界面与聚十赖氨酸分子作用过程中起到非常重要的媒介传递作用．界面作用、分子内部的作用和水溶液的共同作用使聚十赖氨酸侧链呈部分规律性变化．The adsorption of poly-ten-lysine on zinc oxide interface in periodical aqueous solution was studied by means of molecular mechanics and molecular dynamics （MD） simulation methods. Optimization of aqueous solution was performed at the beginning of simulation, and then 100 ps MD runs were carried out on the whole system of poly-ten-lysine and aqueous solution. The results show that the α-helix conformation of poly-ten-lysine is partially disappeared. The interaction between poly-ten-lysine and zinc oxide interface is mediated by aqueous solution. The side chains of poly-ten-lysine display some regularity which is induced by interface, intramolecular and aqueous solution mutual interactions.

关 键 词：聚十赖氨酸 氧化锌 吸附 分子动力学模拟 

分 类 号：TQ153.2[化学工程—电化学工业]