In this article we use the recently developed perturbed matrix method (PMM) to investigate the effect of conformational fluctuations on the electronic properties of heme in Myoglobin. This widely studied biomolecule has been chosen as a benchmark for evaluating the accuracy of PMM in a large and complex system. Using a long, 80-ns, molecular dynamics simulation and unperturbed Configuration Interaction (CISD) calculations in PMM, we reproduced the main spectroscopic features of deoxy-Myoglobin. Moreover, in line with our previous results on a photosensitive protein, this study reveals a clear dynamical coupling between electronic properties and conformational fluctuations, suggesting that this correlation could be a general feature of proteins. © 2004 Wiley Periodicals, Inc.

Aschi, M., Zazza, C., Spezia, R., Bossa, C., Di_Nola, A., Paci, M., et al. (2004). Conformational fluctuations and electronic properties in myoglobin. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25(7), 974-984 [10.1002/jcc.20029].

Conformational fluctuations and electronic properties in myoglobin

PACI, MAURIZIO;AMADEI, ANDREA
2004

Abstract

In this article we use the recently developed perturbed matrix method (PMM) to investigate the effect of conformational fluctuations on the electronic properties of heme in Myoglobin. This widely studied biomolecule has been chosen as a benchmark for evaluating the accuracy of PMM in a large and complex system. Using a long, 80-ns, molecular dynamics simulation and unperturbed Configuration Interaction (CISD) calculations in PMM, we reproduced the main spectroscopic features of deoxy-Myoglobin. Moreover, in line with our previous results on a photosensitive protein, this study reveals a clear dynamical coupling between electronic properties and conformational fluctuations, suggesting that this correlation could be a general feature of proteins. © 2004 Wiley Periodicals, Inc.
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - Chimica Fisica
English
Con Impact Factor ISI
Conformational fluctuations; Electronic properties; Myoglobin; Perturbed matrix method
Aschi, M., Zazza, C., Spezia, R., Bossa, C., Di_Nola, A., Paci, M., et al. (2004). Conformational fluctuations and electronic properties in myoglobin. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25(7), 974-984 [10.1002/jcc.20029].
Aschi, M; Zazza, C; Spezia, R; Bossa, C; Di_nola, A; Paci, M; Amadei, A
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2108/30532
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