Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations.
Bernd KuhnPeter A. KollmanMartin StahlPublished in: J. Comput. Chem. (2004)
Keyphrases
- drug design
- protein structure prediction
- protein function prediction
- hiv protease
- subcellular localization
- molecular dynamics simulations
- prediction accuracy
- living cells
- protein homology
- protein function
- prediction model
- prediction error
- protein protein interactions
- wet lab
- protein secondary structure
- amino acids
- protein protein
- coarse grained
- sequence analysis
- amino acid sequences
- protein sequences
- predicting protein
- neural network
- contact map
- protein structure
- protein interaction
- interaction networks
- molecular level
- microarray
- experimentally determined
- drug discovery
- computational biology
- computational methods