Spin resolved X-ray absorption near edge structure (XANES) simulation of metmyoglobin (Articolo in rivista)

Type
Label
  • Spin resolved X-ray absorption near edge structure (XANES) simulation of metmyoglobin (Articolo in rivista) (literal)
Anno
  • 1998-01-01T00:00:00+01:00 (literal)
Alternative label
  • Della Longa, S.; Girasole, M.; Congiu Castellano, A.; Bianconi, A.; Kovtun, A. P.; Soldatov, A. V. (1998)
    Spin resolved X-ray absorption near edge structure (XANES) simulation of metmyoglobin
    in European biophysics journal
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Della Longa, S.; Girasole, M.; Congiu Castellano, A.; Bianconi, A.; Kovtun, A. P.; Soldatov, A. V. (literal)
Pagina inizio
  • 541 (literal)
Pagina fine
  • 548 (literal)
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  • 27 (literal)
Rivista
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  • 8 (literal)
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  • Dipartimento di Medicina Sperimentale, Universit√† di L'Aquila Dipartimento di Fisica, Universit√† di Roma \"La Sapienza\" Dipartimento di Fisica dello stato solido, Universit√† di Rostov (Russia) (literal)
Titolo
  • Spin resolved X-ray absorption near edge structure (XANES) simulation of metmyoglobin (literal)
Abstract
  • Spin resolved multiple scattering (MS) calculations of Fe K-edge X-ray Absorption Near Edge Structure (XANES) of myoglobin are reported for the first time. The observed differences of the Fe K-edge XANES spectra of sperm whale metmyoglobin under spin transition as a function of temperature have been studied. The method allows one to compute separately spin effects and local structural effects. The results show that spin effects are confined in the absorption rising edge in the range 7111-7130 eV, while purely structural effects are dominant in the range 7130-7170 eV. Symmetry changes of the Fe coordination sphere mainly related to its movement towards the heme plane, coupled to an increase of axial asymmetry, can explain the XANES changes observed above 7130 eV without an appreciable change of the Fe-Np distance. (literal)
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