分子动力学模拟在蛋白质固体表面吸附构象转变中的应用

Application of Molecular Dynamic Simulation to the Transformation of Conformation on Protein Solution Adsorption on Solid Interface

蛋白质在固液界面上吸附过程中,溶液中的蛋白质分子不仅在自身之间存在着相互作用,而且还与水分子和固体表面之间发生着复杂的相互作用,蛋白质分子的生物活性也会发生变化。本文采用分子动力学模拟的方法对这一构象变化的复杂过程进行研究,并以聚十赖氨酸固液界面吸附过程为例进行了分子动力学模拟计算。

During protein molecule adsorbing on solid surface,there are many bond formation among protein molecules, and many complex interactions between water and protein and between protein and solid surface.In the research of complex phenomenon,molecular dynamic simulation is a good choice.In this article,poly-lysine adsorption on solid surface is simulated with molecular dynamics, and the microcosmic structure of protein in the system at molecular level is investigated.