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分子水平上理解蛋白质吸附的机理,是目前蛋白质工程、生物材料和生物医学领域中一个基本问题。本文根据蛋白质分子结构的特点,采用刚体模型,在NVT条件下,对聚十赖氨酸分子在固液界面上的吸附过程进行了分子动力学模拟。在计算过程中,通过对原胞内原子进行适当分组的方法改进,以求进一步提高对势能函数的计算速度。研究结果表明,适当分组的方法可以简化分子动力学模拟的计算过程,加快计算速度,而模拟结果反映了吸附过程中蛋白质分子构象变化过程。
At the molecular level, understanding the mechanism of protein adsorption is a basic problem in the field of protein engineering, biomaterials and biomedicine. In this paper, according to the characteristics of protein molecular structure, the molecular dynamics simulation of the adsorption process of poly-10-lysine on the solid-liquid interface was carried out under the condition of NVT using rigid body model. In the process of calculation, the method of grouping atoms in the original cell is properly modified so as to further improve the calculation speed of the potential energy function. The results show that the appropriate grouping method can simplify the calculation process of molecular dynamics simulation and speed up the calculation, and the simulation results reflect the conformational changes of protein molecules during the adsorption process.