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利用ABEEM/MM浮动电荷模型对蛋白质BPTI分子的水溶液进行了分子动力学模拟,验证了模拟参数(包括ABEEM参数和力场参数)的正确性以及可转移性.结果表明,对蛋白质BPTI水溶液模拟所得的蛋白质中各类非氢原子的位置与实验晶体结构相比的均方根位移偏差较小,即模拟所得的BPTI结构与实验晶体结构具有较好的一致性;计算得到的径向分布函数表明,ABEEM/MM模型很好地体现了蛋白质和周围水分子的静电极化,并且溶质与溶剂之间强烈的氢键作用使溶液中BPTI分子的体积变大.
The ABEEM / MM floating charge model was used to simulate the aqueous solutions of protein BPTI molecules, and the correctness and transferability of simulation parameters (including ABEEM parameters and force field parameters) were verified. The results showed that the simulation results of BPTI aqueous solution Of all the non-hydrogen atoms in the protein compared with the experimental crystal structure, the root-mean-square deviation is small, that is, the simulated BPTI structure is in good agreement with the experimental crystal structure. The calculated radial distribution function shows that , The ABEEM / MM model shows the electrostatic polarization of the protein and the surrounding water molecules well and the strong hydrogen bonding between the solute and the solvent enlarges the volume of the BPTI molecules in the solution.