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Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embedded ab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods.

Stephen P. GreatbanksJill E. GreadyAjay C. LimayeAlistair P. Rendell
Published in: J. Comput. Chem. (2000)
Keyphrases
  • quantum mechanics
  • preprocessing
  • data mining
  • machine learning methods
  • genetic algorithm
  • high dimensional data
  • quantum computing