Serine protease acylation proceeds with a subtle re-orientation of the histidine ring at the tetrahedral intermediate

Yanzi Zhou, Yingkai Zhang

Research output: Contribution to journalArticle


The acylation mechanism of a prototypical serine protease trypsin and its complete free energy reaction profile have been determined by Born–Oppenheimer ab initio QM/MM molecular dynamics simulations with umbrella sampling.

Original languageEnglish (US)
Pages (from-to)1577-1579
Number of pages3
JournalChemical Communications
Issue number5
StatePublished - Feb 7 2011


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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