title: A fluctuating quantum model of the CO vibration in carboxyhemoglobin.
abstract: In this paper, we present a theoretical approach to construct a fluctuating quantum model of the CO vibration in heme-CO proteins and its interaction with external laser fields. The methodology consists of mixed quantum-classical calculations for a restricted number of snapshots, which are then used to construct a parametrized quantum model. As an example, we calculate the infrared absorption spectrum of carboxy-hemoglobin, based on a simplified protein model, and found the absorption linewidth in good agreement with the experimental results.
authors.affiliation: Institut des Sciences Moléculaires d'Orsay, UMR CNRS 8214, Université Paris-Sud 11, 91405 Orsay, France. cyril.falvo@u-psud.fr
authors.forename: Cyril
authors.initials: C
authors.lastname: Falvo
authors.forename: Christoph
authors.initials: C
authors.lastname: Meier
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D002248:Carbon Monoxide / Q000737:chemistry*; D002263:Carboxyhemoglobin / Q000737:chemistry*; D004735:Energy Transfer; D007093:Imidazoles / Q000737:chemistry; D007501:Iron / Q000737:chemistry; D007834:Lasers; D008024:Ligands; D056004:Molecular Dynamics Simulation; D011166:Porphyrins / Q000737:chemistry; D014732:Vibration
chemical_list: D007093:Imidazoles; D008024:Ligands; D011166:Porphyrins; C029899:imidazole; D002248:Carbon Monoxide; D002263:Carboxyhemoglobin; D007501:Iron