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Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods.

Jesús PitarchJuan-Luis Pascual-AhuirEstanislao SillaIñaki TuñónManuel F. Ruiz-López
Published in: J. Comput. Chem. (1999)
Keyphrases
  • quantum mechanics
  • parameter settings
  • neural network
  • objective function
  • theoretical framework
  • constrained optimization