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Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?

Francesco ManzoniJon UrangaSamuel GenhedenUlf Ryde
Published in: J. Chem. Inf. Model. (2017)
Keyphrases
  • free energy
  • belief propagation
  • upper bound
  • fixed point
  • competitive learning
  • approximate inference
  • active learning
  • posterior distribution
  • training set
  • energy minimization
  • generalized belief propagation