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Free energy calculation methods: A theoretical and empirical comparison of numerical errors and a new method qualitative estimates of free energy changes.

Randall J. RadmerPeter A. Kollman
Published in: J. Comput. Chem. (1997)
Keyphrases
  • free energy
  • loopy belief propagation
  • preprocessing
  • missing values
  • upper bound
  • belief propagation
  • fixed point
  • neural network
  • dynamic programming
  • pairwise
  • probabilistic model
  • model selection
  • missing data