High-temperature electron hole liquid in diamond wires

The density functional theory is used to study the properties of the electron hole liquid (EHL) in diamond quantum wires. Take a quantum wire with a circular cross section with radius R. Electrons and holes move freely along the z-axis. To calculate the energy and equilibrium density of the EHL, the Schrödinger equations for electrons and holes are solved numerically. Calculations have shown that the EHL is stable in diamond wires with a radius of several exciton radii. As the radius of the quantum wire decreases, the equilibrium density increases and the EHL energy decreases. So, with the radius of the quantum wire equal to the exciton radius (1.38 nm), the equilibrium linear density and energy of the EHL can reach values of 2.2 ∙ 107 cm–1 and – 317 meV, respectively. Estimates show that for these values of density and energy, the critical temperature of the EHL is Tc ≈ 370 K

Determining crystal structures through crowdsourcing and coursework

We show here that computer game players can build high-quality crystal structures. Introduction of a new feature into the computer game Foldit allows players to build and real-space refine structures into electron density maps. To assess the usefulness of this feature, we held a crystallographic model-building competition between trained crystallographers, undergraduate students, Foldit players and automatic model-building algorithms. After removal of disordered residues, a team of Foldit players achieved the most accurate structure. Analysing the target protein of the competition, YPL067C, uncovered a new family of histidine triad proteins apparently involved in the prevention of amyloid toxicity. From this study, we conclude that crystallographers can utilize crowdsourcing to interpret electron density information and to produce structure solutions of the highest quality

Density-functional study of persistent currents in quantum rings

The density functional theory is used to study persistent currents in two-dimensional quantum rings containing several electrons. We find a series of magic numbers for the total angular momentum of electrons in the strong magnetic field and show that changes in the angular momentum of electrons lead to persistent current oscillations. We suggest an empirical expression for the period of persistent current in quantum rings and examine the effect of Coulomb interaction on the properties of persistent currents

The Problem of Effective Evacuation of the Population from Floodplains under Threat of Flooding: Algorithmic and Software Support with Shortage of Resources

Extreme flooding of the floodplains of large lowland rivers poses a danger to the population due to the vastness of the flooded areas. This requires the organization of safe evacuation in conditions of a shortage of temporary and transport resources due to significant differences in the moments of flooding of different spatial parts. We consider the case of a shortage of evacuation vehicles, in which the safe evacuation of the entire population to permanent evacuation points is impossible. Therefore, the evacuation is divided into two stages with the organization of temporary evacuation points on evacuation routes. Our goal is to develop a method for analyzing the minimum resource requirement for the safe evacuation of the population of floodplain territories based on a mathematical model of flood dynamics and minimizing the number of vehicles on a set of safe evacuation schedules. The core of the approach is a numerical hydrodynamic model in shallow water approximation. Modeling the hydrological regime of a real water body requires a multi-layer geoinformation model of the territory with layers of relief, channel structure, and social infrastructure. High-performance computing is performed on GPUs using CUDA. The optimization problem is a variant of the resource investment problem of scheduling theory with deadlines for completing work and is solved on the basis of a heuristic algorithm. We use the results of numerical simulation of floods for the Northern part of the Volga-Akhtuba floodplain to plot the dependence of the minimum number of vehicles that ensure the safe evacuation of the population. The minimum transport resources depend on the water discharge in the Volga river, the start of the evacuation, and the localization of temporary evacuation points. The developed algorithm constructs a set of safe evacuation schedules for the minimum allowable number of vehicles in various flood scenarios. The population evacuation schedules constructed for the Volga-Akhtuba floodplain can be used in practice for various vast river valleys

A Novel Lipopeptaibol Emericellipsin A with Antimicrobial and Antitumor Activity Produced by the Extremophilic Fungus <i>Emericellopsis alkalina</i>

Soil fungi are known to contain a rich variety of defense metabolites that allow them to compete with other organisms (fungi, bacteria, nematodes, and insects) and help them occupy more preferential areas at the expense of effective antagonism. These compounds possess antibiotic activity towards a wide range of other microbes, particularly fungi that belong to different taxonomical units. These compounds include peptaibols, which are non-ribosomal synthesized polypeptides containing non-standard amino acid residues (alpha-aminoisobutyric acid mandatory) and some posttranslational modifications. We isolated a novel antibiotic peptide from the culture medium of Emericellopsis alkalina, an alkalophilic strain. This peptide, called emericellipsin A, exhibited a strong antifungal effect against the yeast Candida albicans, the mold fungus Aspergillus niger, and human pathogen clinical isolates. It also exhibited antimicrobial activity against some Gram-positive and Gram-negative bacteria. Additionally, emericellipsin A showed a significant cytotoxic effect and was highly active against Hep G2 and HeLa tumor cell lines. We used NMR spectroscopy to reveal that this peptaibol is nine amino acid residues long and contains non-standard amino acids. The mode of molecular action of emericellipsin A is most likely associated with its effects on the membranes of cells. Emericellipsin A is rather short peptaibol and could be useful for the development of antifungal, antibacterial, or anti-tumor remedies

Dynamics of SARS-CoV-2 Major Genetic Lineages in Moscow in the Context of Vaccine Prophylaxis

Findings collected over two and a half years of the COVID-19 pandemic demonstrated that the level immunity resulting from vaccination and infection is insufficient to stop the circulation of new genetic variants. The short-term decline in morbidity was followed by a steady increase. The early identification of new genetic lineages that will require vaccine adaptation in the future is an important research target. In this study, we summarised data on the variability of genetic line composition throughout the COVID-19 pandemic in Moscow, Russia, and evaluated the virological and epidemiological features of dominant variants in the context of selected vaccine prophylaxes. The prevalence of the Omicron variant highlighted the low effectiveness of the existing immune layer in preventing infection, which points to the necessity of optimising the antigens used in vaccines in Moscow. Logistic growth curves showing the rate at which the new variant displaces the previously dominant variants may serve as early indicators for selecting candidates for updated vaccines, along with estimates of efficacy, reduced viral neutralising activity against the new strains, and viral load in previously vaccinated patients