Compound I in HRP enzyme: Magnetic assessment by Quadratic Configuration Interaction calculations. (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Compound I in HRP enzyme: Magnetic assessment by Quadratic Configuration Interaction calculations. (Articolo in rivista) (literal)

Anno

• 2009-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1002/qua.22267 (literal)

Alternative label

• Zazza C.; Sanna N.,; Tatoli S.; Aschi M.; Palma A. (2009)
  Compound I in HRP enzyme: Magnetic assessment by Quadratic Configuration Interaction calculations.
  in International journal of quantum chemistry; John Wiley & Sons Inc., Hoboken (Stati Uniti d'America)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Zazza C.; Sanna N.,; Tatoli S.; Aschi M.; Palma A. (literal)

Pagina inizio

• 352 (literal)

Pagina fine

• 357 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 110 (literal)

Rivista

• International journal of quantum chemistry (Rivista)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• CASPUR, Rome, Italy Univ. l'Aquila, Italy (literal)

Titolo

• Compound I in HRP enzyme: Magnetic assessment by Quadratic Configuration Interaction calculations. (literal)

Abstract

• Quadratic configuration interaction procedure with single and double electronic excitations (QCISD) has been used, for the first time, to calculate the electronic structure of the Compound I (CpdI), which represents a key intermediate in the catalytic cycle of Horseradish Peroxidase (HRP) enzyme. The QCISD method is applied to lowest quasi-isoenergetic doublet and quartet spin multiplicity and results compared with density functional theory (DFT/B3LYP) data. This investigation shows that, at present, QCISD is more accurate than DFT-based approach in discriminating between the two lowest magnetic states of CpdI complex in HRP enzyme. Such a result opens the possibility of theoretically addressing the reaction mechanism leading to CpdI complex in HRP using a correlated wavefunction based approach. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 (literal)

Editore

• John Wiley & Sons Inc. (Editore)

Prodotto di

• Istituto per lo studio dei materiali nanostrutturati (ISMN) (Istituto)
• Modellizzazione di reazioni enzimatiche e della interazione di molecole con superfici . (PM.P07.009.001) (Modulo)

Autore CNR

• AMEDEO PALMA (Persona)

Incoming links:

Prodotto

• Istituto per lo studio dei materiali nanostrutturati (ISMN) (Istituto)
• Modellizzazione di reazioni enzimatiche e della interazione di molecole con superfici . (PM.P07.009.001) (Modulo)

Autore CNR di

• AMEDEO PALMA (Persona)

Editore di

• John Wiley & Sons Inc. (Editore)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• International journal of quantum chemistry (Rivista)