Ab initio electronic structure calculations of entire blue copper azurins
| Autor: | J. G. Vilhena, Juan Carlos Cuevas, Linda A. Zotti, María José Cilleruelo Ortega, Ismael Díez-Pérez, Carlos Romero-Muñiz, Rubén Pérez |
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| Přispěvatelé: | UAM. Departamento de Física Teórica de la Materia Condensada |
| Rok vydání: | 2018 |
| Předmět: |
Materials science
010304 chemical physics Ab initio Física General Physics and Astronomy chemistry.chemical_element Química Electronic structure 010402 general chemistry 01 natural sciences Copper 0104 chemical sciences Electronic states Molecular dynamics chemistry Azurin Chemical physics Ab initio quantum chemistry methods 0103 physical sciences Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Physical Chemistry Chemical Physics Biblos-e Archivo. Repositorio Institucional de la UAM instname |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | 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 We 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) |
| Databáze: | OpenAIRE |
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