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Free energy of solvation from molecular dynamics simulations for low dielectric solvents.
Paulo Fernando Bruno Gonçalves
Hubert Stassen
Published in:
J. Comput. Chem. (2003)
Keyphrases
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free energy
molecular dynamics simulations
upper bound
belief propagation
fixed point
competitive learning
molecular dynamics
approximate inference
neural network
lower bound
posterior distribution
graphical models
optical flow
bayesian framework
gaussian process