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Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD.
Wei Jiang
Christophe Chipot
Benoît Roux
Published in:
J. Chem. Inf. Model. (2019)
Keyphrases
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free energy
high quality
belief propagation
fixed point
neural network
computer vision
feature selection
three dimensional
prior knowledge
maximum likelihood