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Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
Samuel Genheden
Ana I. Cabedo Martinez
Michael P. Criddle
Jonathan W. Essex
Published in:
J. Comput. Aided Mol. Des. (2014)
Keyphrases
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free energy
monte carlo sampling
belief propagation
competitive learning
upper bound
posterior distribution
graphical models
fixed point
approximate inference
multibody
lower bound
stereo matching
feature selection
image segmentation
latent variables
energy minimization