Theoretical modelling of kinetic isotope effects for glycoside hydrolysis in aqueous solution by a hybrid quantum-mechanical molecular-mechanical method

被引：20

作者：

Barnes, JA ^{[1
]}

Williams, IH ^{[1
]}

机构：

[1] UNIV BATH,SCH CHEM,BATH BA2 7AY,AVON,ENGLAND

来源：

CHEMICAL COMMUNICATIONS | 1996年 / 02期

关键词：

D O I：

10.1039/cc9960000193

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A hybrid QM/MM computational study of acid-catalysed hydrolysis of a model for adenosine monophosphate solvated by ca. 500 water molecules suggests the possibility of both stepwise D-N*A(N) and concerted A(N)D(N) mechanisms, but agreement between calculated and experimental kinetic isotope effects for multiple substitutions indicate the former mechanism.

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页码：193 / 194

页数：2

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