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Computational methods for the study of enzymic reaction mechanisms III: A perturbation plus QM/MM approach for calculating relative free energies of protonation.

Peter L. CumminsJill E. Gready
Published in: J. Comput. Chem. (2005)
Keyphrases
  • computational methods
  • higher order
  • statistical analysis
  • statistical methods
  • computational tools
  • computational approaches
  • data model
  • statistical model
  • root mean square