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Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy.

Olgun GuvenchJörg WeiserPeter S. ShenkinIstván KolossváryW. Clark Still
Published in: J. Comput. Chem. (2002)
Keyphrases
  • free energy
  • probabilistic model
  • machine learning
  • three dimensional
  • prior knowledge
  • probability distribution
  • em algorithm
  • gaussian mixture model