Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands.
Marina MacchiagodenaMarco PagliaiClaudia AndreiniAntonio RosatoPiero ProcacciPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- amino acids
- force field
- protein sequences
- protein families
- protein structure prediction
- drug design
- protein structure
- active contours
- active contour model
- protein function
- experimentally determined
- secondary structure
- amino acid sequences
- protein folding
- deformable models
- binding peptides
- information theory
- gradient vector flow
- dna binding
- physicochemical properties
- contact map
- three dimensional
- object boundaries
- virtual screening
- gradient field
- vector field
- amino acid composition