Transition-state structural refinement with GRACE and CHARMM: Realistic modelling of lactate dehydrogenase using a combined quantum/classical method

Vicente Moliner, Alexander J. Turner, Ian H. Williams

Research output: Contribution to journalArticle

69 Citations (Scopus)

Abstract

A transition structure for reduction of pyruvate catalysed by lactate dehydrogenase is refined and characterised in hybrid quantum mechanical/molecular mechanical (AM1/CHARMM) calculations involving a fully flexible active-site region by means of a novel procedure (GRACE), and is remarkably similar to that calculated in vacuo.

Original languageEnglish
Pages (from-to)1271-1272
Number of pages2
JournalChemical Communications
Volume1997
Issue number14
DOIs
Publication statusPublished - 1 Jan 1997

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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