Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.
Brajesh K. RaiVishnu SreshtQingyi YangRaymond J. UnwallaMeihua TuAlan M. MathiowetzGregory A. BakkenPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- virtual screening
- protein structure prediction
- chemical compounds
- drug discovery
- drug design
- protein folding
- chemical reactions
- protein complexes
- molecular structures
- molecular dynamics
- similarity searching
- molecular structure
- protein protein
- high throughput
- small number
- protein sequences
- coarse grained
- amino acids
- protein structure
- protein interaction data