RESUMEN

Electronic flicker noise is recognized as the most abundant noise in electronic conductors, either as an unwanted contribution or as a source of information on electron transport mechanisms and material properties. This noise is typically observed when a voltage difference is applied across a conductor or current is flowing through it. Here, we identify an unknown type of electronic flicker noise that is found when a temperature difference is applied across a nanoscale conductor in the absence of a net charge current or voltage bias. The revealed delta-T flicker noise is demonstrated in molecular junctions and characterized using quantum transport theory. This noise is expected to arise in nanoscale electronic conductors subjected to unintentional temperature gradients, where it can be a performance-limiting factor. On the positive side, delta-T flicker noise can detect temperature differences across a large variety of nanoscale conductors, down to atomic-scale junctions with no special setup requirements.

RESUMEN

Forming atomic-scale contacts with attractive geometries and material compositions is a long-term goal of nanotechnology. Here, we show that a rich family of bimetallic atomic-contacts can be fabricated in break-junction setups. The structure and material composition of these contacts can be controlled by atomically precise electromigration, where the metal types of the electron-injecting and sink electrodes determine the type of atoms added to, or subtracted from, the contact structure. The formed bimetallic structures include, for example, platinum and aluminum electrodes bridged by an atomic chain composed of platinum and aluminum atoms as well as iron-nickel single-atom contacts that act as a spin-valve break junction without the need for sophisticated spin-valve geometries. The versatile nature of atomic contacts in bimetallic junctions and the ability to control their structure by electromigration can be used to expand the structural variety of atomic and molecular junctions and their span of properties.

RESUMEN

Background: The COVID-19 caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has emerged as a global pandemic claiming more than 6 million lives worldwide as of 16 March 2022. Till date, no medicine has been developed which is proved to have 100% efficiency in combating against this deadly disease. We focussed on ayurvedic medicines to identify drug-like candidates for treatment and management of COVID-19. Among all ayurvedic medicines, we were interested in Terminalia chebula (T. chebula), as it is known to have antibacterial, antifungal, antiviral, antioxidant and anti-inflammatory properties. Objectives: In this study, we evaluated potential inhibitory effects of phytochemicals from T. chebula against eight structural and functional proteins of SARS-CoV-2. Material and methods: We performed blind molecular docking studies using fifteen phytochemicals from T. chebula against the proteins of SARS-CoV-2. The three-dimensional proteins structures were analysed and potential drug-binding sites were identified. The drug-likeness properties of the ligands were assessed as well. Results: Analysing the docking results by comparing Atomic Contact Energy (ACE) and intermolecular interactions along with assessment of ADME/T properties identified 1,3,6-Trigalloyl glucose (-332.14 ± 55.74 kcal/mol), Beta-Sitosterol (-324.75 ± 36.98 kcal/mol) and Daucosterol (-335.67 ± 104.79 kcal/mol) as most promising candidates which exhibit significantly high inhibition efficiency against all eight protein targets. Conclusions: We believe that our study has the potential to help the scientific communities to develop multi-target drugs from T. chebula to combat against the deadly pathogen of COVID-19, with the support of extensive wet lab analysis.

RESUMEN

PyInteraph is a software package designed for the analysis of structural communication from conformational ensembles, such as those derived from in silico simulations, under the formalism of protein structure networks. We demonstrate its usage for the calculation and analysis of intramolecular interaction networks derived from three different types of interactions, as well as with a more general protocol based on distances between centers of mass. We use the xPyder PyMOL plug-in to visualize such networks on the three-dimensional structure of the protein. We showcase our protocol on a molecular dynamics trajectory of the Cyclophilin A wild-type enzyme, a well-studied protein in which different allosteric mechanisms have been investigated.

Asunto(s)

RESUMEN

We study voltage-induced conductance changes of Pb, Au, Al, and Cu atomic contacts. The experiments are performed in vacuum at low temperature using mechanically controllable break junctions. We determine switching histograms, i.e., distribution functions of switching voltages and switching currents, as a function of the conductance. We observe a clear material dependence: Au reveals the highest and almost conductance-independent switching voltage, while Al has the lowest with a pronounced dependence on the conductance. The theoretical study uses density functional theory and a generalized Langevin equation considering the pumping of particular phonon modes. We identify a runaway voltage as the threshold at which the pumping destabilizes the atomic arrangement. We find qualitative agreement between the average switching voltage and the runaway voltage regarding the material and conductance dependence and contact-to-contact variation of the average characteristic voltages, suggesting that the phonon pumping is a relevant mechanism driving the rearrangements in the experimental contacts.

RESUMEN

The CX and DPX web-based servers at http://pongor.itk.ppke.hu/bioinfoservices are dedicated to the analysis of protein 3D structures submitted by the users as Protein Data Bank (PDB) files. CX computes an atomic protrusion index, cx that makes it possible to highlight the protruding atoms within a protein 3D structure. DPX calculates a depth index, dpx for buried atoms, and allows one to visualize the distribution of buried residues. CX and DPX visualize 3D structures colored according to the calculated indices and return PDB files that can be visualized using standard programs. A combined server site, the Protein Core Workbench allows visualization of dpx, cx, solvent-accessible area as well as the number of atomic contacts as 3D plots and 1D sequence plots. Online visualization of the 3D structures and 1D sequence plots are available in all three servers. Mirror sites are available at http://hydra.icgeb.trieste.it/protein/ .

Asunto(s)

RESUMEN

Generating highly spin-polarized currents at the nanoscale is essential for spin current manipulations and spintronic applications. We find indications for up to 100% spin-polarized currents across nickel oxide atomic junctions formed between two nickel electrodes. The degree of spin polarization is probed by analyzing the shot noise resulting from the discrete statistics of spin-polarized electron transport. We show that spin filtering can be significantly enhanced by local chemical modifications at the single-atom level. This approach paves the way for effective manipulations of spin transport at the fundamental limit of miniaturization.

RESUMEN

Metallic point contacts (MPCs) with dimensions comparable to the Fermi wavelength of conduction electrons act as electronic waveguides and might operate as plasmon transmitters. Here we present a correlated study of optical and conductance response of MPCs under irradiation with laser light. For elucidating the role of surface plasmon polaritons (SPPs), we integrate line gratings into the leads that increase the SPP excitation efficiency. By analyzing spatial, polarization, and time dependence, we identify two SPP contributions that we attribute to transmitted and decaying SPPs, respectively. The results demonstrate the role of SPPs for optically controlling the transport in metallic nanostructures and are important for designing opto-nanoelectronic devices.