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

页码：1238 / 1239

页数：2

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