Exploration of potential inhibitors for tuberculosis via structure-based drug design, molecular docking, and molecular dynamics simulation studies.
Sreerama RajasekharRamanathan KaruppasamyKaushik ChandaPublished in: J. Comput. Chem. (2021)
Keyphrases
- simulation study
- drug design
- molecular dynamics
- protein protein interactions
- molecular dynamics simulations
- high performance computing
- drug discovery
- scientific data
- protein structure prediction
- quantitative structure activity
- hiv protease
- monte carlo
- data mining techniques
- protein folding
- database systems
- databases
- database
- fine grained
- fault tolerance
- network topology
- fluid flow