Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain.
Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland.
Biomolecules. 2019 Sep 19;9(9):506. doi: 10.3390/biom9090506.
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.
基于蛋白质的电子学是一个新兴的领域，在过去十年中引起了相当多的关注。在这里，我们提出了一种基于铜蓝蛋白的金属-蛋白质-金属结的形成和电子结构的理论研究，铜蓝蛋白来自绿脓假单胞菌。我们专注于这样一种情况，即蛋白质被吸附在金表面上，并通过自发附着在相反的一侧与 STM（扫描隧道显微镜）尖端接触。这是通过分子动力学和密度泛函理论的结合来模拟的。我们发现，与尖端的附着会引起蛋白质结构的变化，但这不会影响蛋白质的整体电子性质。事实上，只观察到某些残基的变化，而铜中心配合物的电子结构保持不变，整个蛋白质的总态密度也保持不变。
