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.
Anselmi, M., Aschi, M., Di Nola, A., Amadei, A. (2007). Theoretical characterization of carbon monoxide vibrational spectrum in Sperm Whale Myoglobin distal pocket. BIOPHYSICAL JOURNAL, 92(10), 3442-3447 [10.1529/biophysj.106.098442].
Theoretical characterization of carbon monoxide vibrational spectrum in Sperm Whale Myoglobin distal pocket
AMADEI, ANDREA
2007-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
