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QligFEP: an automated workflow for small molecule free energy calculations in Q.

Willem JespersMauricio EsguerraJohan ÅqvistHugo Gutiérrez-de-Terán
Published in: J. Cheminformatics (2019)
Keyphrases
  • free energy
  • competitive learning
  • belief propagation
  • upper bound
  • fixed point
  • computer vision
  • posterior distribution
  • approximate inference