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中文摘要：
应用密度泛函理论计算并研究了HIV-lPR活化位点的硬度、软度、化学势和电负性，分析了酶-水络合物、酶-抑制剂络合物及酶-抑制剂-水络合物的性质．在密度泛函方法研究的基础上，应用原子-键电负性均衡方法（ABEEM）计算研究了活化位点的电荷分布和Fukui函数值，分析了活化位点的化学性质，本研究也支持HIV-1PR的水解反应应有水分子的参与。
英文摘要：
Hardness, softness, chemical potential and electronegativity on the active site of the HIV-1 PRare calculated by the DFT theory. The properties of the enzyme-water complex, enzyme-inhibitor complex and enzyme-inhibitor-water complex are analyzed. Based on this, charge distribution and Fukui functionare calculated in terms of ABEEM. Characteristics of the active site is analyzed in detail. Our researchshows that the water should be involved in the HIV-1 PR hydrolysis reaction.
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