分子动力学模拟蛋白质溶液吸附过程构象的变化

The transformation of conformation on protein solution adsorption on solid interface using molecular dynamics simulation

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 methods are becoming increasingly widespread as a useful tools in pharmaceutical molecular design, protein engineering,medicine screening etc. Molecular dynamics simulations (MD) were performed to study the adsorption of poly-lysine dissolved in water onto solid surface with rigid body model in order to understand the mechanism of protein adsorption in molecular level. Using periodic boundary condition, simulations are proceeding in NVT. The initial velocities are consonant with Maxwell speed distribution. The variety of dihedral angel and was tracked. It was shown that the secondary structure of the protein was changed. The transformation on C bottem is particularly obvious.