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Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD.
Haochuan Chen
Julio D. C. Maia
Brian K. Radak
David J. Hardy
Wensheng Cai
Christophe Chipot
Emad Tajkhorshid
Published in:
J. Chem. Inf. Model. (2020)
Keyphrases
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free energy
gpu accelerated
finite element
fixed point
belief propagation
upper bound
real time
competitive learning
posterior distribution
learning algorithm
maximum likelihood
approximate inference
conditional random fields
active learning
energy minimization
three dimensional
feature selection