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Extending fragment-based free energy calculations with library monte carlo simulation: Annealing in interaction space.

Steven LettieriArtem B. MamonovDaniel M. Zuckerman
Published in: J. Comput. Chem. (2011)
Keyphrases
  • monte carlo simulation
  • free energy
  • monte carlo
  • markov chain
  • fixed point
  • belief propagation
  • competitive learning
  • deterministic annealing
  • upper bound
  • higher order
  • posterior distribution
  • approximate inference