Effect of sampling on BACE-1 ligands binding free energy predictions via MM-PBSA calculations.

Nicolas Chéron Eugene I. Shakhnovich

Published in: J. Comput. Chem. (2017)

Keyphrases

free energy
belief propagation
upper bound
fixed point
competitive learning
posterior distribution
markov random field
graphical models
feature space
energy minimization
random sampling
lower bound
post processing
parameter estimation
sample size
parameter space
message passing