Perspective: Path Sampling Methods Applied to Enzymatic Catalysis

Research output: Contribution to journalReview articlepeer-review

3 Scopus citations


This Perspective reviews the use of Transition Path Sampling methods to study enzymatically catalyzed chemical reactions. First applied by our group to an enzymatic reaction over 15 years ago, the method has uncovered basic principles in enzymatic catalysis such as the protein promoting vibration, and it has also helped harmonize such ideas as electrostatic preorganization with dynamic views of enzyme function. It is now being used to help uncover principles of protein design necessary to artificial enzyme creation.

Original languageEnglish (US)
Pages (from-to)6397-6406
Number of pages10
JournalJournal of Chemical Theory and Computation
Issue number11
StatePublished - Nov 8 2022
Externally publishedYes

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry


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