Theoretical calculations of heavy-atom isotope effects

Comput Chem. 1995 Sep;19(3):231-40. doi: 10.1016/0097-8485(95)93589-s.

Abstract

An overview of calculations of isotope effects on biochemical and chemical reactions using quantum chemistry methods is presented . Usefulness of different levels of theoretical scrutiny for such calculations is critically discussed.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, P.H.S.
  • Review

MeSH terms

  • Chemical Phenomena
  • Chemistry, Physical
  • Decarboxylation
  • Isotopes*
  • Isoxazoles / metabolism
  • Kinetics
  • Methyltransferases
  • Models, Chemical
  • Molecular Structure
  • Nitriles / metabolism
  • Protein Binding

Substances

  • Isotopes
  • Isoxazoles
  • Nitriles
  • methylisonitrile
  • Methyltransferases