Binding Free Energy Calculations of Adenosine Deaminase Inhibitor and the Effect of Methyl Substitution in Inhibitors.
Takahiro KosugiIsao NakanishiKazuo KitauraPublished in: J. Chem. Inf. Model. (2009)
Keyphrases
- free energy
- hiv protease
- coarse grained
- human immunodeficiency virus
- upper bound
- fixed point
- protein protein interactions
- competitive learning
- fine grained
- linear support vector machines
- approximate inference
- posterior distribution
- generalized belief propagation
- neural network
- sequence analysis
- closed form
- level set
- mutual information
- three dimensional