A new scheme to calculate isotope effects

J Mol Model. 2011 Sep;17(9):2175-82. doi: 10.1007/s00894-010-0868-4. Epub 2010 Oct 19.

Abstract

We present a new scheme to calculate isotope effects. Only selected frequencies at the target level of theory are calculated. The frequencies are selected by an analysis of the Hessian from a lower level of theory. We obtain accurate isotope effects without calculating the full Hessian at the target level of theory. The calculated frequencies are very accurate. The scheme converges to the correct isotope effect.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Biocatalysis
  • Catalytic Domain
  • Computer Simulation*
  • Hydrogen Bonding
  • Isotopes / chemistry*
  • Kinetics
  • L-Lactate Dehydrogenase / chemistry
  • Lactic Acid / chemistry
  • Models, Chemical*
  • Models, Molecular
  • NAD / chemistry
  • Oxamic Acid / chemistry
  • Pyruvic Acid / chemistry

Substances

  • Isotopes
  • NAD
  • Lactic Acid
  • Pyruvic Acid
  • L-Lactate Dehydrogenase
  • Oxamic Acid