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Cytochrome P450 3A4 Inhibition by Ketoconazole: Tackling the Problem of Ligand Cooperativity Using Molecular Dynamics Simulations and Free-Energy Calculations.
Urban Bren
Chris Oostenbrink
Published in:
J. Chem. Inf. Model. (2012)
Keyphrases
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free energy
molecular dynamics simulations
molecular dynamics
belief propagation
fixed point
competitive learning
approximate inference
posterior distribution
upper bound
graphical models
energy function
energy minimization
message passing
high performance computing