Mapping all-atom models onto one-bead coarse-grained models: General properties and applications to a minimal polypeptide model (Articolo in rivista)

Type
Label
  • Mapping all-atom models onto one-bead coarse-grained models: General properties and applications to a minimal polypeptide model (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ct050294k (literal)
Alternative label
  • Tozzini, V; Rocchia, W; McCammon, JA (2006)
    Mapping all-atom models onto one-bead coarse-grained models: General properties and applications to a minimal polypeptide model
    in Journal of chemical theory and computation
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Tozzini, V; Rocchia, W; McCammon, JA (literal)
Pagina inizio
  • 667 (literal)
Pagina fine
  • 673 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 2 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Scuola Normale Super Pisa, NEST, I-56126 Pisa, Italy; Univ Calif San Diego, Dept Pharmacol, Howard Hughes Med Inst, Ctr Theoret Biol Phys,Dept Chem & Biochem, La Jolla, CA 92093 USA (literal)
Titolo
  • Mapping all-atom models onto one-bead coarse-grained models: General properties and applications to a minimal polypeptide model (literal)
Abstract
  • In the one- and two-bead coarse-grained (CG) models for proteins, the two conformational dihedrals phi and psi that describe the backbone geometry are no longer present as explicit internal coordinates; thus, the information contained in the Ramachandran plot cannot be used directly. We derive an analytical mapping between these dihedrals and the internal variable describing the backbone conformation in the one- (two-) bead CG models, namely, the pseudo-bond angle and pseudo-dihedral between subsequent C alpha's. This is used to derive a new density plot that contains the same information as the Ramachandran plot and can be used with the one- ( two-) bead CG models. The use of this mapping is then illustrated with a new one- bead polypeptide model that accounts for transitions between alpha helices and beta sheets. (literal)
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