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Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation.
Kuan-Wei Wu
Po-Chin Chen
Jun Wang
Ying-Chieh Sun
Published in:
J. Comput. Aided Mol. Des. (2012)
Keyphrases
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free energy
belief propagation
hiv protease
fixed point
competitive learning
upper bound
posterior distribution
graphical models
approximate inference
machine learning
energy minimization
generalized belief propagation