PknG Using Pharmacophore Based Virtual Screening, Docking, Molecular Dynamics Simulation, and Their Biological Evaluation.
Nidhi SinghSameer TiwariKishore K. SrivastavaMohammad Imran SiddiqiPublished in: J. Chem. Inf. Model. (2015)
Keyphrases
- molecular dynamics
- drug discovery
- virtual screening
- scientific data
- molecular dynamics simulations
- binding sites
- high performance computing
- similarity searching
- protein folding
- fluid flow
- data management
- molecular biology
- data mining
- data collection
- systems biology
- biological systems
- computational fluid dynamics
- data streams