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Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases.
S. Kashif Sadiq
David W. Wright
Owain Kenway
Peter V. Coveney
Published in:
J. Chem. Inf. Model. (2010)
Keyphrases
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free energy
molecular dynamics
belief propagation
upper bound
fixed point
molecular dynamics simulations
neural network
scientific data
approximate inference
protein folding
high performance computing
competitive learning
fluid flow