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中文摘要：
BPTI 上的分子的动力学模拟(简历藤胰腺的胰岛素禁止者) 水溶液以与分子的力学(ABEEM/MM ) 熔化的原子契约电镀物品否定性均等方法第一次被执行了。包括 ABEEM 参数和力量领域参数的模仿的参数被测试了。包括原子坐标和径向分布函数的 root-mean-square 偏差的一些结构的性质被 ABEEM/MM 波动费用方法学习。结果证明这个模型能与试验性的水晶数据相比获得合理结构的性质。径向分布函数显示那个 ABEEM/MM 方法能很好表达在蛋白质分子和它的包围溶剂水之间的静电的极化。
英文摘要：
Molecular dynamics simulation on BPTI （biovine pancreatic trypsin inhibitor） aqueous solution has been performed for the first time in terms of the atom-bond electronegativity equalization method fused with molecular mechanics （ABEEM/MM）. The simulated parameters including ABEEM parameters and force field parameters have been tested. Some structural properties including root-mean-square deviations of atomic coordinates and radial distribution functions were studied by ABEEM/MM fluctuating charge method. The results demonstrate that this model can obtain reasonable structural properties compared with experimental crystal data. The radial distribution functions indicate that ABEEM/MM method can well embody the electrostatic polarizations between protein molecule and its surrounding solvent waters.
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