Free enthalpies of replacing water molecules in protein binding pockets.
Sereina RinikerLuzi J. BarandunFrançois DiederichOliver KrämerAndreas SteffenWilfred F. van GunsterenPublished in: J. Comput. Aided Mol. Des. (2012)
Keyphrases
- molecular structures
- dna binding
- chemical compounds
- virtual screening
- chemical reactions
- protein structure
- augmented reality
- amino acids
- protein sequences
- drug discovery
- three dimensional
- protein folding
- molecular dynamics
- predicting protein
- water supply
- protein protein interaction networks
- sequence analysis
- protein function
- hiv protease
- subcellular localization
- binding peptides
- similarity searching
- dead end
- cellular processes
- drug design
- water resources
- water quality
- protein interaction
- sequence alignment
- computational methods
- similarity search