Flexible QM/MM modelling embraces alternative mechanisms for lactate dehydrogenase

V. Moliner, I. H. Williams

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

A flexible AM1/CHARMM treatment finds two distinct mechanistic pathways across the megadimensional energy hypersurface computed for lactate dehydrogenase catalysed reduction of pyruvate to lactate: these differ in the timing of the hydride transfer and proton transfer components of the reaction.

Original languageEnglish
Pages (from-to)1843-1844
Number of pages2
JournalChemical Communications
Volume2000
Issue number19
Early online date11 Sep 2000
DOIs
Publication statusPublished - 7 Oct 2000

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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