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

John A. Barnes; Ian H. Williams

doi:10.1039/cc9960000193

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

John A. Barnes, Ian H. Williams

Department of Chemistry

University of Bath

Research output: Contribution to journal › Article › peer-review

31 Citations (SciVal)

Abstract

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_ND_N mechanisms, but agreement between calculated and experimental kinetic isotope effects for multiple substitutions indicate the former mechanism.

Original language	English
Pages (from-to)	193-194
Number of pages	2
Journal	Chemical Communications
Volume	1996
Issue number	2
DOIs	https://doi.org/10.1039/cc9960000193
Publication status	Published - 1 Jan 1996

ASJC Scopus subject areas

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
General Chemistry
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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10.1039/cc9960000193

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abstract = "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 DN*AN and concerted ANDN mechanisms, but agreement between calculated and experimental kinetic isotope effects for multiple substitutions indicate the former mechanism.",

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AB - 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 DN*AN and concerted ANDN mechanisms, but agreement between calculated and experimental kinetic isotope effects for multiple substitutions indicate the former mechanism.

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

Abstract

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