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

Research output: Contribution to journalArticle

31 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)193-194
Number of pages2
JournalChemical Communications
Volume1996
Issue number2
DOIs
Publication statusPublished - 1 Jan 1996

ASJC Scopus subject areas

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

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