Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory (Articolo in rivista)

Type
Label
  • Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory (Articolo in rivista) (literal)
Anno
  • 2003-01-01T00:00:00+01:00 (literal)
Alternative label
  • La Penna G., Mitsutake A. , Masuya M., Okamoto Y. (2003)
    Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • La Penna G., Mitsutake A. , Masuya M., Okamoto Y. (literal)
Pagina inizio
  • 609 (literal)
Pagina fine
  • 619 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 380 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Titolo
  • Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory (literal)
Abstract
  • Generalized-ensemble algorithm and diffusion theory have been combined in order to compute the dynamical properties monitored by nuclear magnetic resonance (NMR) experiments from efficient and reliable evaluation of statistical averages. Replica-exchange Monte Carlo simulations have been performed with a C-peptide analogue of ribonuclease A, and the Smoluchowski diffusion equation has been applied. A fairly good agreement between the calculated and measured H-1-NOESY NMR cross peaks has been obtained. The combination of these advanced and continuously improving statistical tools allows the calculation of a wide variety of dynamical properties routinely obtained by experiments. (literal)
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