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CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER.
Han Zhang
Seonghoon Kim
Timothy J. Giese
Tai-Sung Lee
Jumin Lee
Darrin M. York
Wonpil Im
Published in:
J. Chem. Inf. Model. (2021)
Keyphrases
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free energy
belief propagation
upper bound
competitive learning
fixed point
approximate inference
posterior distribution
graphical models
three dimensional
hidden markov models
energy minimization
incremental learning
message passing