QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate

Anna L Bowman, Ian M Grant, Adrian J Mulholland

Research output: Contribution to journalArticle (Academic Journal)peer-review

56 Citations (Scopus)

Abstract

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the 'textbook' mechanism for this seminal enzyme.

Translated title of the contributionQM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate
Original languageEnglish
Pages (from-to)4425 - 4427
Number of pages3
JournalChemical Communications
Issue number37
DOIs
Publication statusPublished - 7 Oct 2008

Keywords

  • Egg White
  • Models, Molecular
  • Muramidase
  • Quantum Theory
  • Substrate Specificity
  • Thermodynamics

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