Examining the Origin of Catalytic Power of Catechol O-Methyltransferase

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10 Scopus citations


For decades, there has been debate regarding the origin of the catalytic power of enzymes. In this work, we use the approach of computational chemistry to study the enzyme catechol O-methyltransferase (COMT) and reveal that the two current views on the catalytic mechanism of enzymes, the rate-promoting vibrations and the electric field, may both be viewed as part of the chemical step catalyzed by COMT. However, we show that the rate-promoting vibrations cause the electrostatic effect. This work provides insight into the catalytic mechanism of COMT and resolves a long-standing controversy regarding this enzyme's mechanism.

Original languageEnglish (US)
Pages (from-to)9870-9879
Number of pages10
JournalACS Catalysis
Issue number11
StatePublished - Nov 1 2019


  • QM/MM simulation
  • electric field preorganization
  • methyltransferase
  • rate-promoting vibrations
  • transition path sampling

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry


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