酶催化乙酰基转移反应的密度泛函研究(Ⅱ)

A Density Functional Theory Study on Enzymatic Acetyl Transfer Reaction(Ⅱ)

用密度泛函方法的B3LYP在6-31+g(d,p)基组水平上,研究了底物对-氨基苯甲酸与芳基胺-N-乙酰基转移酶之间的乙酰化反应.该反应共有两种可能的反应机理:协同反应和分步反应.计算结果表明,协同反应机制在竞争中占优势,是势能面上的最低能量反应通道.

The acetyl group transfer reaction between arylamine N-acetyltransferases and its substrate, paminobenzoic acid（PABA） was investigated by Density Functional Theory B3LYP with 6 - 31 ＋ g （ d, p） basis. The acetyl transfer process might experience two different pathways ： one is concerted and the other is stepwise. The calculations indicated that the concerted path is favored, which is the minimum energy channel on the potential energy surface.