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计算机模拟作为一种工具在药物分子设计、蛋白质工程、药物筛选等方面逐渐广泛应用起来。为了从分子水平上理解蛋白质吸附的机理,本文采用了刚体模型对聚十赖氨酸在固体表面吸附进行了分子动力学模拟。采用立方周期性边界条件,模拟在NVT条件下进行,各刚体的起始速度按Maxwell取样。初步研究了模拟过程中蛋白质构象的变化,跟踪了吸附过程中二面角φ和ψ的变化。研究结果表明,吸附过程中蛋白质二级结构发生了变化,C末端二级结构的变化最为明显。
Computer simulation is widely used as a tool in drug molecular design, protein engineering, drug screening and so on. In order to understand the mechanism of protein adsorption at the molecular level, a rigid-body model was used to simulate the adsorption of poly-10-lysine on the solid surface. Using cubic periodic boundary conditions, the simulation was performed under NVT conditions and the initial velocity of each rigid body was taken as Maxwell. The changes of protein conformation in the process of simulation were preliminary studied, and the changes of dihedral angle φ and ψ were tracked during the adsorption process. The results show that the protein secondary structure changes during the adsorption process, C-terminal secondary structure of the most obvious changes.