Hybrid QM/MM Free-Energy Evaluation of Drug-Resistant Mutational Effect on the Binding of an Inhibitor Indinavir to HIV-1 Protease.
Masahiko TaguchiRyo OyamaMasahiro KanesoShigehiko HayashiPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- hiv protease
- drug resistance
- human immunodeficiency virus
- free energy
- coarse grained
- hiv pr
- fine grained
- protein protein interactions
- sequence analysis
- linear support vector machines
- belief propagation
- encoding schemes
- upper bound
- fixed point
- posterior distribution
- neural network
- network topology
- competitive learning
- maximum likelihood
- higher order
- training data