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Open AccessArticle

Mechanical Deformation and Electronic Structure of a Blue Copper Azurin in a Solid-State Junction

1
Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain
2
Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland
3
Department of Chemistry, Faculty of Natural & Mathematical Sciences, King’s College London, Britannia House, 7 Trinity Street, London SE1 1DB, UK
4
Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, E-28049 Madrid, Spain
*
Authors to whom correspondence should be addressed.
Biomolecules 2019, 9(9), 506; https://doi.org/10.3390/biom9090506
Received: 29 August 2019 / Revised: 14 September 2019 / Accepted: 16 September 2019 / Published: 19 September 2019
(This article belongs to the Special Issue Biomolecular Electronics)
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. View Full-Text
Keywords: azurin; solid-state junction; biomolecular electronics; electronic transport; density functional theory; molecular dynamics azurin; solid-state junction; biomolecular electronics; electronic transport; density functional theory; molecular dynamics
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MDPI and ACS Style

Romero-Muñiz, C.; Ortega, M.; Vilhena, J.G.; Diéz-Pérez, I.; Cuevas, J.C.; Pérez, R.; Zotti, L.A. Mechanical Deformation and Electronic Structure of a Blue Copper Azurin in a Solid-State Junction. Biomolecules 2019, 9, 506.

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