We present a comparison between Fe K-edge x-ray absorption spectra of carbonmonoxy-myoglobin and its simulation based on density-functional theory determination of the structure and vibrations and spectral simulation with multiple-scattering theory. An excellent comparison is obtained for the main part of the molecular structure without any structural fitting parameter. The geometry of the CO ligand is reliably determined using a synergic approach to data analysis. The methodology underlying this approach is expected to be especially useful n similar situations in which high-resolution data for structure and vibrations are available.

Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations

VERONESI, GIULIA;DEGLI ESPOSTI BOSCHI, CRISTIAN;FERRARI, LORIS;VENTUROLI, GIOVANNI;BOSCHERINI, FEDERICO;
2010

Abstract

We present a comparison between Fe K-edge x-ray absorption spectra of carbonmonoxy-myoglobin and its simulation based on density-functional theory determination of the structure and vibrations and spectral simulation with multiple-scattering theory. An excellent comparison is obtained for the main part of the molecular structure without any structural fitting parameter. The geometry of the CO ligand is reliably determined using a synergic approach to data analysis. The methodology underlying this approach is expected to be especially useful n similar situations in which high-resolution data for structure and vibrations are available.
2010
G. Veronesi; C. Degli Esposti Boschi; L. Ferrari; G. Venturoli; F. Boscherini; F.D. Vila; J.J. Rehr
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/90669
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