Ultrafast Dynamics of Carboxy-Hemoglobin: Two-Dimensional Infrared Spectroscopy Experiments and Simulations - École polytechnique Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2015

Ultrafast Dynamics of Carboxy-Hemoglobin: Two-Dimensional Infrared Spectroscopy Experiments and Simulations

Résumé

This Letter presents a comparison between experimental and simulated 2D mid-infrared spectra of carboxy-hemoglobin in the spectral region of the carbon monoxide stretching mode. The simulations rely on a fluctuating potential energy surface that includes both the effect of heme and the protein surroundings computed from molecular dynamics simulations. A very good agreement between theory and experiment is obtained with no adjustable parameters. The simulations show that the effect of the distal histidine through the hydrogen bond is strong and is directly responsible for the slow decay of the frequency–frequency correlation function on a 10 ps time scale. This study confirms that fluctuations in carboxy-hemoglobin are more inhomogeneous than those in the more frequently studied carboxy-myoglobin. The comparison between simulations and experiments brings valuable information on the complex relation between protein structure and spectral diffusion.
Fichier non déposé

Dates et versions

hal-01165610 , version 1 (19-06-2015)

Identifiants

Citer

Cyril Falvo, Louis Daniault, Thibault Vieille, Vincent Kemlin, Jean-Christophe Lambry, et al.. Ultrafast Dynamics of Carboxy-Hemoglobin: Two-Dimensional Infrared Spectroscopy Experiments and Simulations. Journal of Physical Chemistry Letters, 2015, 6 (12), pp.2216-2222. ⟨10.1021/acs.jpclett.5b00811⟩. ⟨hal-01165610⟩
279 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More