Molecular dynamics simulation to rationalize regioselective hydroxylation of aromatic substrates by soluble methane monooxygenase

Sujan Sigdel, Gao Hui, Thomas J. Smith, J. Colin Murrell, Jung-kul Lee

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)
Original languageEnglish
Pages (from-to)1611-1615
JournalBioorganic & Medicinal Chemistry Letters
Issue number7
Early online date12 Feb 2015
Publication statusPublished - 1 Apr 2015


  • Soluble methane monooxygenase
  • Substrate docking
  • Oxidation
  • MD simulation
  • Regioselectivity

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