A Molecular Mechanics Approach to Modeling Protein-Ligand Interactions: Relative Binding Affinities in Congeneric Series.
Chaya RappChakrapani KalyanaramanAviva SchiffmillerEsther Leah SchoenbrunMatthew P. JacobsonPublished in: J. Chem. Inf. Model. (2011)
Keyphrases
- protein protein
- virtual screening
- drug design
- drug discovery
- interaction networks
- protein protein interactions
- computational methods
- protein sequences
- dna binding
- protein function
- predicting protein
- binding sites
- high throughput
- molecular structures
- protein interaction
- protein structure
- protein complexes
- protein structure prediction
- three dimensional
- hiv protease
- mass spectrometry
- systems biology
- molecular biology
- molecular dynamics
- computational biology
- amino acids
- high precision
- fine grained
- pairwise