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Non-zero Lennard-Jones parameters for the Toukan-Rahman water model: more accurate calculations of the solvation free energy of organic substances.

Alexei M. Nikitin
Published in: J. Comput. Aided Mol. Des. (2020)
Keyphrases
  • probabilistic model
  • parameter values
  • free energy
  • high quality
  • probability distribution
  • parameter estimation
  • prior information
  • parameter space
  • objective function
  • mutual information