prediction of protein-ligand binding structures by replica-exchange umbrella sampling simulations.
Hironori KokuboToshimasa TanakaYuko OkamotoPublished in: J. Comput. Chem. (2011)
Keyphrases
- drug design
- experimentally determined
- protein protein
- subcellular localization
- protein structure prediction
- contact map
- protein structure
- prediction accuracy
- molecular dynamics
- protein secondary structure
- mhc class ii
- protein protein interactions
- drug discovery
- predicting protein
- hiv protease
- multiple sequence alignments
- virtual screening
- protein sequences
- remote homology detection
- prediction model
- protein interaction
- protein tertiary structure
- sample size
- contact maps
- dna binding
- protein secondary structure prediction
- amino acids
- protein function
- high throughput
- computational methods
- interaction networks
- sampling methods
- molecular dynamics simulations
- peer to peer