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中文摘要：
在B3LYP/6-31G（d）水平下研究了HIV-1 PR催化水解反应关键性的一步,即第3步反应.模型体系包括了活化位点的3个残基,Asp25（25′）-Thr26（26′）-Gly27（27′）主要参加反应的基团,构建了由69个原子组成的较大模型体系.进一步研究表明Thr26（26′）和Gly27（27′）在水解反应中只起到保持活化位点平面构型的作用,并未直接参与水解反应.另外,详细分析了第3步反应的分子内及分子间氢键.
英文摘要：
The third step of the hydrolysis mechanism for HIV-1 PR is investigated at the B3LYP/6-31G（d） level of theory.The model system contains the active site triad Asp25（25′）-Thr26（26′）-Gly27（27′）,which constructs larger model system including 69 atoms.Our studies further indicate that the residues Thr26（26′）-Gly27（27′） do not participate in the catalysis directly,and they are only responsible for maintaining the planarity of Asp25（25′） motif.The Hbonds of the third step have been analyzed in detail.
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