Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase

被引：55
|
作者：
Ranaghan, KE [1 ]
Mulholland, AJ [1 ]
机构：
[1] Univ Bristol, Sch Chem, Ctr Computat Chem, Bristol BS8 1TS, Avon, England
来源：
CHEMICAL COMMUNICATIONS | 2004年 / 10期
基金：
英国工程与自然科学研究理事会;
关键词：
D O I：
10.1039/b402388a
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The controversial 'near attack conformation' (NAC) effect in the important model enzyme chorismate mutase is calculated to be 3.8-4.6 kcal mol(-1) by QM/MM free energy perturbation molecular dynamics methods, showing that the NAC effect by itself does not account for catalysis in this enzyme.
引用
收藏
页码：1238 / 1239
页数：2
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