Strategies to Calculate Water Binding Free Energies in Protein-Ligand Complexes.
Michael S. BodnarchukRussell C. VinerJulien MichelJonathan W. EssexPublished in: J. Chem. Inf. Model. (2014)
Keyphrases
- protein complexes
- drug design
- virtual screening
- dna binding
- protein protein
- drug discovery
- binding sites
- protein function
- higher order
- protein protein interactions
- high throughput
- amino acids
- critical points
- search algorithm
- water quality
- mass spectrometry
- computational approaches
- protein structure
- energy function
- active contours