title: Theoretical characterization of carbon monoxide vibrational spectrum in sperm whale myoglobin distal pocket.
abstract: In this article we use the perturbed matrix method and an extended molecular dynamics sampling of the carbon monoxide (CO) in the myoglobin distal pocket to characterize the CO vibrational spectrum and hence to relate its spectroscopic features with the atomic-molecular behavior. Results show the accuracy of the method employed and confirm the assignment of the spectroscopic B1 and B2 states proposed by Lim et al.
authors.affiliation: Department of Chemistry, University of Rome La Sapienza, Rome, Italy.
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Anselmi
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Aschi
authors.forename: Alfredo
authors.initials: A
authors.lastname: Di Nola
authors.forename: Andrea
authors.initials: A
authors.lastname: Amadei
mesh_terms: D000818:Animals; D001665:Binding Sites; D002248:Carbon Monoxide / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D009211:Myoglobin / Q000737:chemistry*; D011485:Protein Binding; D011487:Protein Conformation; D013057:Spectrum Analysis; D050661:Sperm Whale / Q000378:metabolism*; D014732:Vibration
chemical_list: D009211:Myoglobin; D002248:Carbon Monoxide