Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. II. Results, comparison with statistical potentials, and implementation in the UNRES force field.
Urszula KozlowskaGia G. MaisuradzeAdam LiwoHarold A. ScheragaPublished in: J. Comput. Chem. (2010)
Keyphrases
- force field
- protein structure
- coarse grained
- protein structure prediction
- protein sequences
- amino acid sequences
- fine grained
- energy landscape
- protein folding
- contact maps
- amino acid residues
- amino acids
- information theory
- active contours
- active contour model
- nuclear magnetic resonance
- secondary structure
- deformable models
- molecular biology
- computational biology
- higher order
- protein function
- protein backbone
- sequence analysis
- information theoretic
- three dimensional
- gradient vector flow
- contact map
- shared memory