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New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes.

Pedro A. ValienteAlejandro Gil L.Paulo R. BatistaErnesto Raúl CaffarenaTirso PonsPedro Geraldo Pascutti
Published in: J. Comput. Chem. (2010)
Keyphrases
  • neural network
  • prior knowledge
  • maximum likelihood
  • segmentation method
  • statistical methods
  • machine learning
  • objective function
  • pairwise
  • k means
  • probabilistic model