Quantum mechanical methods for enzyme kinetics

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Abstract

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
Volume53
DOIs
StatePublished - 2002

Keywords

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

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