Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide

Caterina Benzi, Maurizio Cossi, Vincenzo Barone

Risultato della ricerca: Contributo su rivistaArticolo in rivistapeer review

Abstract

NMR amide proton chemical shifts of the calcium complex with the bicyclic nonapeptide BCP2, cyclo-(Glu1-Ala2-Pro3- Gly4-Lys5-Ala6-Pro7-Gly 8)-cyclo-(1γ → 5ε)Gly9 were calculated by means of Hartree-Fock and DFT methods within the GIAO framework. Calculated results yielded a good agreement with experimental data: computed chemical shifts well reproduced the strong changes induced by the presence of the metal. The nature of the metal-peptide interaction, as well as other non-local effects on magnetic shielding, were discussed. Further, different hybrid methods have been tested to set up an affordable approach to study magnetic properties in metal-protein complexes.

Lingua originaleInglese
pagine (da-a)2557-2562
Numero di pagine6
RivistaPhysical Chemistry Chemical Physics
Volume6
Numero di pubblicazione10
DOI
Stato di pubblicazionePubblicato - 21 mag 2004
Pubblicato esternamente

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