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.
G. Veronesi, C. Degli Esposti Boschi, L. Ferrari, G. Venturoli, F. Boscherini, F.D. Vila, et al. (2010). Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 82, 1-4 [10.1103/PhysRevB.82.020101].
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
