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Studies of chirality effect of 4-(phenylamino)-pyrrolo[2, 1-f][1, 2, 4]triazine on p38alpha by molecular dynamics simulations and free energy calculations.
Quan Chen
Wei Cui
Mingjuan Ji
Published in:
J. Comput. Aided Mol. Des. (2009)
Keyphrases
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free energy
molecular dynamics simulations
belief propagation
upper bound
fixed point
competitive learning
approximate inference
molecular dynamics
neural network
graphical models
least squares
stereo matching
posterior distribution