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Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile.

Caroline C. ZanithJosefredo R. Pliego Jr.
Published in: J. Comput. Aided Mol. Des. (2015)
Keyphrases
  • free energy
  • three dimensional
  • probabilistic model
  • parameter estimation
  • competitive learning