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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. Radmer
Peter A. Kollman
Published in:
J. Comput. Chem. (1997)
Keyphrases
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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