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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
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probabilistic model
parameter values
free energy
high quality
probability distribution
parameter estimation
prior information
parameter space
objective function
mutual information