Ab initio electronic structure calculations of entire blue copper azurins
EntityUAM. Departamento de Física Teórica de la Materia Condensada
PublisherRoyal Society of Chemistry
10.1039/C8CP06862CPhysical Chemistry Chemical Physics 20.48 (2018): 30392-30402
ISSN1463-9076 (print); 1463-9084 (online)
Funded byWe thank the financial support from the Spanish MINECO (MAT2014-58982-JIN, FIS2017-84057-P, MDM-2014-0377 and MAT2017-83273-R). J. G. V. acknowledges funding from a Marie Sklodowska-Curie Fellowship within the Horizons 2020 framework (grant number DLV-795286)
ProjectGobierno de España. MAT2014-58982-JIN; Gobierno de España. FIS2017-84057-P; Gobierno de España. MDM-2014-0377; Gobierno de España. MAT2017-83273-R
SubjectsAzurin; Copper; Física; Química
Rights© the Owner Societies
Esta obra está bajo una licencia de Creative Commons Reconocimiento-NoComercial 4.0 Internacional.
We present a theoretical study of the blue-copper azurin extracted from Pseudomonas aeruginosa and several of its single amino acid mutants. For the first time, we consider the whole structure of this kind of protein rather than limiting our analysis to the copper complex only. This is accomplished by combining fully ab initio calculations based on density functional theory with atomic-scale molecular dynamics simulations. Beyond the main features arising from the copper complex, our study reveals the role played by the peripheral parts of the proteins. In particular, we find that oxygen atoms belonging to carboxyl groups which are distributed all over the protein contribute to electronic states near the HOMO. The contribution of the outer regions to the electronic structure of azurins had so far been overlooked. Our results highlight the need to investigate them thoroughly; this is especially important in prospect of understanding complex processes such as the electronic transport through metal-metalloprotein-metal junctions
Google Scholar:Romero-Muñiz, Carlos - Ortega, María - Vilhena Albuquerque D'Orey, José Guilherme - Díez-Pérez, I. - Cuevas Rodríguez, Juan Carlos - Pérez Pérez, Rubén - Zotti, Linda Ángela
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