A molecular dynamics investigation of CDK8/CycC and ligand binding: conformational flexibility and implication in drug discovery.
Timothy CholkoWei ChenZhiye TangChia-en A. ChangPublished in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
- drug discovery
- molecular dynamics
- protein folding
- scientific data
- virtual screening
- hiv protease
- drug design
- molecular dynamics simulations
- early stage
- coarse grained
- pharmaceutical industry
- high performance computing
- systems biology
- data mining tools
- secondary structure
- data management
- fine grained
- biological systems
- protein sequences
- discovery process
- fluid flow
- data collection
- database
- amino acids
- protein structure
- high throughput
- knowledge discovery