A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants (Articolo in rivista)

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Label
  • A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Barone, V; De Rienzo, F; Langella, E; Menziani, MC; Regal, N; Sola, M (2006)
    A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Barone, V; De Rienzo, F; Langella, E; Menziani, MC; Regal, N; Sola, M (literal)
Pagina inizio
  • 262 (literal)
Pagina fine
  • 269 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 62 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Modena & Reggio Emilia, Dipartimento Chim, Ctr SCS, I-41100 Modena, Italy; Univ Naples Federico II, Dept Chim, Naples, Italy; S3, INFM, Modena, Italy (literal)
Titolo
  • A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants (literal)
Abstract
  • Semiquantitative relationships between thermodynamic parameters of Cu2+ reduction experimentally measured for a series of azurin mutants and the solvation free energy of the oxidized state of the proteins were derived. Solvation free energy calculations were carried out within an ONIOM/PCM scheme specifically adapted to this protein series. The method proved to be able to capture the main determinants of the measured reduction parameters, providing satisfactory predictions of the E degrees'. (literal)
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