Discrete Breathers in a Realistic Coarse-Grained Model of Proteins (Articolo in rivista)

Type
Label
  • Discrete Breathers in a Realistic Coarse-Grained Model of Proteins (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1088/1478-3975/8/4/046008 (literal)
Alternative label
  • Stefano Luccioli (1,2,3); Alberto Imparato (4); Stefano Lepri (1,2); Francesco Piazza (5); Alessandro Torcini (1,2,3,4) (2011)
    Discrete Breathers in a Realistic Coarse-Grained Model of Proteins
    in Physical biology (Print); IOP Publishing Ltd., Bristol BS1 6BE (Regno Unito)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Stefano Luccioli (1,2,3); Alberto Imparato (4); Stefano Lepri (1,2); Francesco Piazza (5); Alessandro Torcini (1,2,3,4) (literal)
Pagina inizio
  • 046008 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://iopscience.iop.org/1478-3975/8/4/046008 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 8 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
  • IOP Publishing. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 13 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 4 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1) CNR—-Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, via Madonna del Piano 10, I-50019 Sesto Fiorentino, Italy 2) Centro Interdipartimentale per lo Studio delle Dinamiche Complesse, via G Sansone 1, I-50019 Sesto Fiorentino, Italy 3) Istituto Nazionale di Fisica Nucleare, Sezione Firenze, via G Sansone 1, I-50019 Sesto Fiorentino, Italy 4) Department of Physics and Astronomy, University of Aarhus, Ny Munkegade, Building 1520, DK-8000 Aarhus C, Denmark 5) Université d'Orléans and Centre de Biophysique Moléculaire (CBM-CNRS), Rue Charles Sadron, 45071 Orléans Cedex, France (literal)
Titolo
  • Discrete Breathers in a Realistic Coarse-Grained Model of Proteins (literal)
Abstract
  • We report the results of molecular dynamics simulations of an off-lattice protein model featuring a physical force-field and amino-acid sequence. We show that localized modes of nonlinear origin, discrete breathers (DBs), emerge naturally as continuations of a subset of high-frequency normal modes residing at specific sites dictated by the native fold. DBs are time-periodic, space-localized vibrational modes that exist generically in nonlinear discrete systems and are known for their resilience and ability to concentrate energy for long times. In the case of the small ?-barrel structure that we consider, DB-mediated localization occurs on the turns connecting the strands. At high energies, DBs stabilize the structure by concentrating energy on a few sites, while their collapse marks the onset of large-amplitude fluctuations of the protein. Furthermore, we show how breathers develop as energy-accumulating centres following perturbations even at distant locations, thus mediating efficient and irreversible energy transfers. Remarkably, due to the presence of angular potentials, the breather induces a local static distortion of the native fold. Altogether, the combination of these two nonlinear effects may provide a ready means for remotely controlling local conformational changes in proteins. (literal)
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