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Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the Poses.
Yoshitake Sakae
Bin W. Zhang
Ronald M. Levy
Nan-Jie Deng
Published in:
J. Comput. Chem. (2020)
Keyphrases
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free energy
upper bound
belief propagation
fixed point
approximate inference
three dimensional
feature space
drug design
virtual screening
neural network
dynamic programming
posterior distribution
competitive learning