Mechanical deformation and electronic structure of a blue copper azurin in a solid-state junction
Entity
UAM. Departamento de Física de la Materia CondensadaPublisher
M D P I AGDate
2019-09-01Citation
10.3390/biom9090506
Biomolecules 9.9 (2019): 506
ISSN
2218-273XDOI
10.3390/biom9090506Funded by
This research was funded by 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). I.D.-P. thanks the ERC project Fields4CAT (ref. 772391) for financial supportProject
Gobierno de España. MAT2014-58982-JIN; Gobierno de España. FIS2017-84057-P; Gobierno de España. MDM-2014-0377; Gobierno de España. MAT2017-83273-R; info:eu-repo/grantAgreement/EC/H2020/795286/EU//MSCAEditor's Version
https://doi.org/10.3390/biom9090506Subjects
Azurin; Biomolecular electronics; Density functional theory; Electronic transport; Molecular dynamics; Solid-state junction; FísicaRights
© 2019 by the authorsAbstract
Licensee MDPI, Basel, Switzerland. Protein-based electronics is an emerging field which has attracted considerable attention over the past decade. Here, we present a theoretical study of the formation and electronic structure of a metal-protein-metal junction based on the blue-copper azurin from pseudomonas aeruginosa. We focus on the case in which the protein is adsorbed on a gold surface and is contacted, at the opposite side, to an STM (Scanning Tunneling Microscopy) tip by spontaneous attachment. This has been simulated through a combination of molecular dynamics and density functional theory. We find that the attachment to the tip induces structural changes in the protein which, however, do not affect the overall electronic properties of the protein. Indeed, only changes in certain residues are observed, whereas the electronic structure of the Cu-centered complex remains unaltered, as does the total density of states of the whole protein
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Google Scholar:Romero-Muñiz, Carlos
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Ortega, María
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Vilhena Albuquerque D'Orey, José Guilherme
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Diéz-Pérez, Ismael
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Cuevas Rodríguez, Juan Carlos
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Pérez Pérez, Rubén
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Zotti, Linda Ángela
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