Quantum mechanical methods for enzyme kinetics

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This review discusses methods for the incorporation of quantum mechanical effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model. We emphasize three aspects: (a) use of quantum mechanical electronic structure methods such as molecular orbital theory and density functional theory, usually in conjunction with molecular mechanics; (b) treating vibrational motions quantum mechanically, either in an instantaneous harmonic approximation, or by path integrals, or by a three-dimensional wave function coupled to classical nuclear motion; (c) incorporation of multidimensional tunneling approximations into reaction rate calculations.

Original languageEnglish (US)
Pages (from-to)467-505
Number of pages39
JournalAnnual Review of Physical Chemistry
StatePublished - 2002


  • Catalysis
  • Dynamics
  • Free energy
  • Potential of mean force
  • QM/MM
  • Rate constant
  • Tunneling
  • Variational transition state theory

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