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本文应用传统的FF03力场、基于分子片的可极化力场模型以及基于能量的分子片量子化学方法,在B3LYP/6-31G(d)计算水平下,研究了乙酸负离子(CH3COO-)与血红蛋白α亚基在4个作用靶点位(Lys16、Lys90、Arg92和Lys127)的相互作用.可极化力场模型得到的相互作用能大小顺序为:Arg92>Lys127>Lys90>Lys16.通过分析每个分项对结合能的贡献发现,长程静电作用及立体效应共同控制CH3COO-与血红蛋白的结合.
In this paper, the traditional FF03 force field, the polarizable force field model based on molecular slice and the energy-based molecular quantum chemical method were used to study the interaction between acetate anion (CH3COO-) and B3LYP / 6-31G (d) The interaction of hemoglobin α subunit at the four target sites (Lys16, Lys90, Arg92 and Lys127) .The order of magnitude of the interaction energies obtained by the polarizable force field model is: Arg92> Lys127> Lys90> Lys16. The contribution of the sub-items to the binding energy found that long-range electrostatic interaction and stereoscopic effect jointly controlled the binding of CH3COO- to hemoglobin.