Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase

Kara E Ranaghan, Adrian J Mulholland

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

53 Citations (Scopus)

Abstract

The controversial 'near attack conformation'(NAC) effect in the important model enzyme chorismate mutase is calculated to be 3.8-4.6 kcal mol(-1) by QM/MM free energy perturbation molecular dynamics methods, showing that the NAC effect by itself does not account for catalysis in this enzyme.
Translated title of the contributionConformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase
Original languageEnglish
Pages (from-to)1238-1239
Number of pages2
JournalChemical Communications
Volume10
Issue number10
DOIs
Publication statusPublished - 21 May 2004

Keywords

  • Catalysis
  • Chorismate Mutase
  • Molecular Conformation

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