Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations.
Christian BartelsArmin WidmerClaus EhrhardtPublished in: J. Comput. Chem. (2005)
Keyphrases
- hiv protease
- coarse grained
- molecular dynamics simulations
- hiv pr
- fine grained
- protein protein interactions
- molecular dynamics
- sequence analysis
- human immunodeficiency virus
- encoding schemes
- graph cuts
- linear support vector machines
- protein folding
- machine learning
- databases
- drug resistance
- energy function
- shared memory
- logistic regression
- data management
- database