QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects

被引：22

作者：

Kanaan, Natalia ^{[1
]}

Pernia, J. Javier Ruiz ^{[1
]}

Williams, Ian H. ^{[1
]}

机构：

[1] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England

来源：

CHEMICAL COMMUNICATIONS | 2008年 / 46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/b814212b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal fluctuations of the environment, that allows meaningful comparison of computed with experimental values.

引用

页码：6114 / 6116

页数：3