Linear-scaling molecular orbital calculations for the pKa values of ionizable residues in proteins.
Kazuki OhnoMinoru SakuraiPublished in: J. Comput. Chem. (2006)
Keyphrases
- protein sequences
- protein structure prediction
- protein structure
- protein protein
- amino acids
- protein function
- amino acid sequences
- molecular dynamics simulations
- protein folding
- protein protein interactions
- sequence analysis
- interaction networks
- protein structure alignment
- drug design
- amino acid composition
- living cells
- protein function prediction
- secondary structure
- molecular biology
- molecular dynamics
- predicting protein
- contact map
- physicochemical properties
- protein chains
- computational methods
- computational biology
- protein tertiary structure
- high throughput