High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase

Research output: Contribution to journalArticle (Academic Journal)

32 Citations (Scopus)

Abstract

High-level ab initio quantum mechanical/molecular mechanical (QM/MM) modelling of citryl-CoA formation in citrate synthase reveals that an arginine residue acts as the proton donor; this proposed new mechanism helps to explain how chemical and large scale conformational changes are coupled in this paradigmatic enzyme.
Original languageEnglish
Pages (from-to)1874-6
Number of pages3
JournalChemical Communications
Issue number16
DOIs
Publication statusPublished - 28 Apr 2008

Keywords

  • Molecular Structure
  • Computer Simulation
  • Models, Molecular
  • Arginine
  • Acids
  • Citrate (si)-Synthase
  • Acyl Coenzyme A
  • Catalysis

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