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Theoretical Characterization of Carbon Monoxide Vibrational Spectrum in Sperm Whale Myoglobin Distal Pocket

Massimiliano Anselmi ^*, Massimiliano Aschi , Alfredo Di Nola ^* and Andrea Amadei 

^* Department of Chemistry, University of Rome "La Sapienza", Rome, Italy; Department of Chemistry, Chemical Engineering and Materials, University of L'Aquila, L'Aquila, Italy; and Department of Chemistry, University of Rome "Tor Vergata", Rome, Italy

Correspondence: Address reprint requests to Dr. Andrea Amadei, Department of Chemistry, University of Rome "Tor Vergata", Via della Ricerca Scientifica 1, 00133 Rome, Italy. Tel.: 39-06-7259-4905; Fax: 39-06-7259-4328; E-mail: andrea.amadei{at}uniroma2.it.

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.

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