Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid Receptors.

David D. L. Minh

Published in: J. Comput. Chem. (2020)

Keyphrases

free energy
upper bound
belief propagation
fixed point
posterior distribution
energy minimization
neural network
three dimensional
approximate inference
competitive learning
lower bound
prior knowledge
higher order
graph cuts