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中文摘要：
采用从头计算方法再次研究了HIV-1 PR的催化水解机理.结果显示反应生成了双醇结构的以碳为中心的四面体的中间体;碳氮键的断裂是速率限制一步,需要较少的活化能,支持该水解反应可能在生命过程中出现.
英文摘要：
Hydrolysis mechanism of the HIV-1 protease has been investigated by the ab initio method again. This study indicates that the peptide forms a gem-diol tetrahedral reaction intermediate. The C N bond cleavage of the protein hydrolysis mechanism by the HIV-1 PR is a rate-determining step. At this step the potential barrier was lower, which suggests that this hydrolysis occurs in vivo.
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