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SAMPL7 TrimerTrip host-guest binding affinities from extensive alchemical and end-point free energy calculations.
Zhe Huai
Huaiyu Yang
Xiao Li
Zhaoxi Sun
Published in:
J. Comput. Aided Mol. Des. (2021)
Keyphrases
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free energy
endpoints
belief propagation
upper bound
competitive learning
fixed point
graphical models
single valued
pairwise
line segments
posterior distribution
approximate inference
computer vision
conditional random fields
energy minimization