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Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model.
Peter L. Cummins
Jill E. Gready
Published in:
J. Comput. Chem. (1998)
Keyphrases
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molecular dynamics
probability distribution
closed form
prior information
machine learning
free energy
computer vision
three dimensional
data analysis
prior knowledge
state space
em algorithm