Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations.
Haralambos TzoupisGeorgios LeonisSerdar DurdagiVarnavas D. MouchlisThomas M. MavromoustakosManthos G. PapadopoulosPublished in: J. Comput. Aided Mol. Des. (2011)
Keyphrases
- hiv protease
- molecular dynamics
- coarse grained
- protein folding
- hiv pr
- fine grained
- protein protein interactions
- molecular dynamics simulations
- high performance computing
- human immunodeficiency virus
- sequence analysis
- scientific data
- linear support vector machines
- drug resistance
- fluid flow
- encoding schemes
- massively parallel
- high throughput
- data management
- high level
- logistic regression
- data collection