Упругое взаимодействие квантовых дисков в гибридных QD/NW-структурах

The elastic interaction of quantum disks (QDs) in a nanowire (NW), i.e., in a hybrid QD/NW structure with sharp heterointerfaces, is considered for the first time. Within the framework of the defect micromechanics approach, the energy of QD pair interaction is established and it is demonstrated that for QDs with a lattice mismatch of the same sign, an attraction zone appears to each other, depending on the ratio of the axial size of the QD to the radius of the NW. The discovered effect should be taken into account when choosing the modes of formation of hybrid QD/NW structures and in models explaining their properties.

The combined effect of cutting speed and feed on the power characteristics in the time of drilling

The analysis of works devoted to the study of power characteristics in the course of drilling is presented. Research results of the combined effect of cutting speed and feed on the power characteristics when drilling steel parts 45 using the experiment planning method according to plan 22 are presented. The existence of pair interaction is shown, which made it possible to assess the power of influence of one of the factors depending on the level where the other is located.

Residue Interactions Affecting The Deprotonation of Internal Guanine Moieties In Oligodeoxyribonucleotides, Calculated By FMO Methods

The effect of vicinal molecular groups on the intrinsic acidity of a central guanine residue in short single-stranded DNA models, and the potentials exerted by the backbone and the nucleobases on the leaving proton were determined by the Fragment Molecular Orbital (FMO) method, in terms of quantum descriptors (QD) and pair interaction interfragment decomposition analysis (PIEDA). The acidity of the central guanine moiety decreased with increasing oligonucleotide length, in response to changes by less than1 eV in the ionization potential, global softness, electrophilicity index and electronegativity descriptors. The differences in these descriptors were majorly interpreted in terms of the electrostatic influence of the negative charges residing on the backbone of the molecule. Additionally, this electric-field effect was determined explicitly for the displacement of the test hydronium ion to a distance of 250 Å from its original position, resulting in good agreement with calculations of the variation in Gibbs free energies, obtained from physical experiments conducted on the identical oligonucleotide sequences. The reported results are useful for biophysical applications of deoxyriboligonucleotides containing guanine residues in order to induce local negative charges at specific positions in the DNA chain.

Associated Probabilities in Interactive MADM under Discrimination q-Rung Picture Linguistic Environment

In some multi-attribute decision-making (MADM) models studying attributes’ interactive phenomena is very important for the minimizing decision risks. Usually, the Choquet integral type aggregations are considered in such problems. However, the Choquet integral aggregations do not consider all attributes’ interactions; therefore, in many cases, when these interactions are revealed in less degree, they do not perceive these interactions and their utility in MADM problems is less useful. For the decision of this problem, we create the Choquet integral-based new aggregation operators’ family which considers all pair interactions between attributes. The problem under the discrimination q-rung picture linguistic and q-rung orthopair fuzzy environments is considered. Construction of a 2-order additive fuzzy measure (TOAFM) involves pair interaction indices and importance values of attributes of a MADM model. Based on the attributes’ pair interactions for the identification of associated probabilities of a 2-order additive fuzzy measure, the Shapley entropy maximum principle is used. The associated probabilities q-rung picture linguistic weighted averaging (APs-q-RPLWA) and the associated probabilities q-rung picture linguistic weighted geometric (APs-q-RPLWG) aggregation operators are constructed with respect to TOAFM. For an uncertainty pole of experts’ evaluations on attributes regarding the possible alternatives, the associated probabilities of a fuzzy measure are used. The second pole of experts’ evaluations as arguments of the aggregation operators by discrimination q-rung picture linguistic values is presented. Discrimination q-rung picture linguistic evaluations specify the attribute’s dominant, neutral and non-dominant impacts on the selection of concrete alternative from all alternatives. Constructed operators consider the all relatedness between attributes in any consonant attribute structure. Main properties on the rightness of extensions are showed: APs-q-RPLWA and APs-q-RPLWG operators match with q-rung picture linguistic Choquet integral averaging and geometric operators for the lower and upper capacities of order two. The conjugation among the constructed operators is also considered. Connections between the new operators and the compositions of dual triangular norms (Tp,Spq) and (Tmin,Smax) are also constructed. Constructed operators are used in evaluation of a selection reliability index (SRI) of candidate service centers in the facility location selection problem, when small degree interactions are observed between attributes. In example MADM, the difference in optimal solutions is observed between the Choquet integral aggregation operators and their new extensions. The difference, however, is due to the need to use indices of all interactions between attributes.

Emergent intra-pair sex differences and behavioral coordination in pair bonded prairie voles

In pair bonding animals, coordinated behavior between partners is required for the pair to accomplish shared goals such as raising young. Despite this, experimental designs rarely assess the behavior of both partners within a bonded pair. Thus, we lack an understanding of the interdependent behavioral dynamics between partners that likely facilitate relationship success. To identify intra-pair behavioral correlates of pair bonding, we used socially monogamous prairie voles, a species in which females and males exhibit both overlapping and distinct pair bond behaviors. We tested both partners using social choice and non-choice tests at short- and long-term pairing timepoints. Females developed a preference for their partner more rapidly than males, with preference driven by different behaviors in each sex. Further, as bonds matured, intra-pair behavioral sex differences and coordinated behavior emerged – females consistently huddled more with their partner than males did, and partner huddle time became correlated between partners. When animals were allowed to freely interact with a partner or a novel in sequential free interaction tests, pairs spent more time interacting together than either animal did with a novel. Pair interaction was correlated with female, but not male, behavior. Via a social operant paradigm, we found that pair-bonded females, but not males, are more motivated to access and huddle with their partner than a novel vole. Together, our data indicate that as pair bonds mature, sex differences and coordinated behavior emerge, and that these intra-pair behavioral changes are likely organized and driven by the female animal.

Multiomics Differences in Lung Squamous Cell Carcinoma Patients with High Radiosensitivity Index Compared with Those with Low Radiosensitivity Index

Objectives. Radiosensitivity Index (RSI) can predict intrinsic radiotherapy sensitivity. We analyzed multiomics characteristics in lung squamous cell carcinoma between high and low RSI groups, which may help understand the underlying molecular mechanism of radiosensitivity and guide optional treatment for patients in the future. Methods. The Cancer Genome Atlas (TCGA) and the Gene Expression Omnibus (GEO) data were used to download clinical data, mRNA, microRNA, and lncRNA expression. Differential analyses, including mRNA, miRNA, lncRNA, and G.O. and KEGG, and GSVA analyses, were performed with R. Gene set enrichment analysis was done by GSEA. miRNA-differentially expressed gene network and ceRNA network were analyzed and graphed by the Cytoscape software. Results. In TCGA data, 542 patients were obtained, including 171 in the low RSI group (LRSI) and 371 in the high RSI group (HRSI). In RNAseq, 558 significantly differentially expressed genes (DEGs) were obtained. KRT6A was the most significantly upregulated gene and IDO1 was the most significantly downregulated gene. In miRNAseq, miR-1269a was the most significantly upregulated. In lncRNAseq, LINC01871 was the most upregulated. A 66-pair interaction between differentially expressed genes and miRNAs and an 11-pair interaction between differential lncRNAs and miRNAs consisted of a ceRNA network, of which miR-184 and miR-490-3p were located in the center. In the GEO data, there were 40 DEGs. A total of 17 genes were founded in both databases, such as ADAM23, AHNAK2, BST2, COL11A1, CXCL13, FBN2, IFI27, IFI44L, MAGEA6, and PTGR1. GSVA analysis revealed 31 significant pathways. GSEA found 87 gene sets enriched in HRSI and 91 gene sets in LRSI. G.O. and KEGG of RNA expression levels revealed that these genes were most enriched in T cell activation and cytokine−cytokine receptor interaction. Conclusions. Patients with lung squamous cell carcinoma have different multiomics characteristics between two groups. These differences may have an essential significance with radiotherapy effect.

Cytosine-Rich DNA Fragments Covalently Bound to Carbon Nanotube as Factors Triggering Doxorubicin Release at Acidic pH. A Molecular Dynamics Study

This works deals with analysis of properties of a carbon nanotube, the tips of which were functionalized by short cytosine-rich fragments of ssDNA. That object is aimed to work as a platform for storage and controlled release of doxorubicin in response to pH changes. We found that at neutral pH, doxorubicin molecules can be intercalated between the ssDNA fragments, and formation of such knots can effectively block other doxorubicin molecules, encapsulated in the nanotube interior, against release to the bulk. Because at the neutral pH, the ssDNA fragments are in form of random coils, the intercalation of doxorubicin is strong. At acidic pH, the ssDNA fragments undergo folding into i-motifs, and this leads to significant reduction of the interaction strength between doxorubicin and other components of the system. Thus, the drug molecules can be released to the bulk at acidic pH. The above conclusions concerning the storage/release mechanism of doxorubicin were drawn from the observation of molecular dynamics trajectories of the systems as well as from analysis of various components of pair interaction energies.

pyProGA—A PyMOL plugin for protein residue network analysis

The field of protein residue network (PRN) research has brought several useful methods and techniques for structural analysis of proteins and protein complexes. Many of these are ripe and ready to be used by the proteomics community outside of the PRN specialists. In this paper we present software which collects an ensemble of (network) methods tailored towards the analysis of protein-protein interactions (PPI) and/or interactions of proteins with ligands of other type, e.g. nucleic acids, oligosaccharides etc. In parallel, we propose the use of the network differential analysis as a method to identify residues mediating key interactions between proteins. We use a model system, to show that in combination with other, already published methods, also included in pyProGA, it can be used to make such predictions. Such extended repertoire of methods allows to cross-check predictions with other methods as well, as we show here. In addition, the possibility to construct PRN models from various kinds of input is so far a unique asset of our code. One can use structural data as defined in PDB files and/or from data on residue pair interaction energies, either from force-field parameters or fragment molecular orbital (FMO) calculations. pyProGA is a free open-source software available from https://gitlab.com/Vlado_S/pyproga.

Phase Equilibrium and Interdiffusion in Blends of Polystyrene with Polyacrylates

The solubility and interdiffusion of polystyrene (PS) with polymethyl acrylate (PMA), polyethyl acrylate (PEA), polybutyl acrylate (PBA), and polyethylhexyl acrylate (PEHA) have been studied by the optical interferometry method. Phase state diagrams are plotted. It is shown that they are characterized by the upper critical solution temperatures (UCST), which are localized in the temperature range above 450 K. Pair interaction parameters and their temperature dependences are determined and analyzed. Extrapolation of the temperature dependence of the interaction parameter was used to construct the dome of binodal curves and determine the spinodal curves in the framework of the Flory–Huggins theory. The diffusion coefficients of polystyrene into polyacrylates and polyacrylates into polystyrene are calculated. The dependences of the interdiffusion coefficients on the concentration, temperature, polystyrene molecular weight, and the number of carbons in the side chain of polyacrylate are analyzed. The numerical values of the interdiffusion coefficients of PS-1 into polyacrylates at 433 K change as −8.5 → −6.7 → −6.4 in the homologous series PMA → PEA → PBA. The coefficients of friction are calculated and the effect of change in the matrix structure on the diffusion of polystyrene in them is estimated.

MESOSCOPIC SIMULATION OF STRUCTURAL TRANSITIONS IN CYSTEINE-SILVER SOLUTION

Выполнено изучение структурных переходов в цистеин-серебряном растворе в зависимости от изменения концентрации соли - инициатора гелеобразования. Расчеты осуществлялись с использованием скорректированной мезоскопической модели, базирующейся на модели «липких сфер». Построена диаграмма состояний системы в координатах концентрация соли - энергия парного взаимодействия кластеров меркаптида серебра. Показано, что скорректированная модель хорошо воспроизводит все структурные превращения в цистеин-серебряном растворе: золь-гель переход, распад гель сетки и выпадения меркаптида серебра в осадок. The study of structural transitions in a cysteine-silver solution was carried out depending on the change in the concentration of the salt - the initiator of gelation. The calculations are carried out using a modified mesoscopic model based on the «sticky spheres» model. A state diagram was constructed in the coordinates - salt concentration, the pair interaction energy of silver mercaptide clusters. It is shown that the modified model reproduces well all structural transformations in a cysteine-silver solution: sol-gel transition, the disintegration of the gel network, and precipitation of silver mercaptide.