Are induced fit protein conformational changes caused by ligand-binding predictable? A molecular dynamics investigation.
Cen GaoJérémy DesaphyMichal ViethPublished in: J. Comput. Chem. (2017)
Keyphrases
- molecular dynamics
- protein folding
- molecular dynamics simulations
- protein structure prediction
- drug design
- hiv protease
- amino acids
- protein sequences
- protein structure
- high throughput
- coarse grained
- protein protein
- high performance computing
- secondary structure
- scientific data
- fine grained
- binding sites
- databases
- building blocks