Pseudobond ab initio QM/MM approach and its applications to enzyme reactions

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This perspective article mainly focuses on the development and applications of a pseudobond ab initio QM/MM approach to study enzyme reactions. The following aspects of methodology development are discussed: the approaches for the QM/MM covalent boundary problem, an efficient iterative optimization procedure, the methods to determine enzyme reaction paths, and the approaches to calculate free energy change in enzyme reactions. Several applications are described to illustrate the capability of the methods. Finally, future directions are discussed.

Original languageEnglish (US)
Pages (from-to)43-50
Number of pages8
JournalTheoretical Chemistry Accounts
Issue number1-3
StatePublished - Aug 2006


  • Ab initio QM/MM methods
  • Density function theory (DFT)
  • Enzyme reaction
  • Free energy
  • QM/MM interactions
  • Transition state

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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