The Interference of Magnetoelastic Waves in an Yttrium Iron Garnet Film

Physics of the Solid State - The interference of excited and received by current antennae magnetoelastic waves counterpropagating in an yttrium iron garnet film is experimentally studied. It is...     

Temperature dependence of the efficiency at which electrons are captured into axial channeling

A procedure for calculating the efficiency at which electrons are captured into axial channeling with a realistic axis potential is discussed. That region in the space of the electron's total transverse energy E and angular momentum L (integrals of motion) which corresponds to stable bound states of the electron with an atomic row is found. The temperature dependence of the capture coefficient is analyzed. As the crystal temperature is increased, the capture coefficient decreases, to a particularly noticeable extent for beams making a small angle with the crystallographic axis and for crystals having a high atomic number z.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 69–74, May, 1988.     

Synthesis of Substituted Hydroxyspiro([1]benzopyran-2,4'(1'H)-pyrimidine)-2'(3'H)thiones and Hydroxyspiro-([1]benzopyran-2,4'(1'H)-pyrimidin)-2'(3'H)ones

We have developed a novel regioselective method for synthesis of substituted spiro([1]benzopyran-2,4'-(1'H)pyrimidine)-2'-(3'H)thiones and spiro([1]benzopyran-2,4'-(1'H)pyrimidin)-2'-(3'H)ones having one or two hydroxyl groups on the benzene ring.     

EPR study of ceria–silica and ceria–alumina catalysts: Localization of superoxide radical anions

Oxygen adsorption experiments were performed on evacuated and prereduced CeO₂/SiO₂ and CeO₂/Al₂O₃ catalysts with and without platinum. Considerable amounts of the superoxide radical ions were stabilized on all the samples. Signal parameters suggest Ce⁴⁺–O₂⁻ positioning for all detectable superoxide species. Physisorbed oxygen broadens O₂⁻ signal beyond detection for all the alumina-based samples, while the same procedure for all the silica-based samples did not change signal shape of O₂⁻ species. Detectable O₂⁻ species are localized in the bulk of ceria and the nature of support (silica or alumina) determines the number of oxygen vacancies and the rate of electron transfer. XRD data suggest that for alumina-based samples small and/or thin islands of ceria dominate, while comparatively large ceria particles are stabilized on the surface of silica-based samples with the same ceria content. Average size of ceria crystallites is still not determining factor and cannot account for the observed differences. Higher concentrations of paramagnetic species may be stabilized on alumina-based samples and thus, sensor-like behavior towards gaseous oxygen at room temperature was detected for them—oxygen admission reversibly changes superoxide lineshape. For silica samples, only minor changes of O₂⁻ lineshapes were typical upon the change of the partial pressure of oxygen at ambient and low temperatures. Addition of platinum has little effect on parameters of the O₂⁻ signal, except an enhancement of the superoxide decay in the reducing media. Possible site for O₂⁻ stabilization inside the lattice of CeO₂ was proposed and relevance of the observed effects to the redox catalysis discussed.     

Comparative Study of the Reactivity of Iodinating Agents in Solution and Solid Phase

The results of reactions of a series of aromatic substrates with iodine, iodine(I) chloride, and N-iodosuccinimide in solution and solid phase were compared for the first time. In all cases, the general relations holding in the iodination process were similar. Iodine(I) chloride was found to chlorinate anthracene. A high efficiency of solid-phase iodination of β-diketones was demonstrated using dibenzoylmethane as an example.__________Translated from Zhurnal Organicheskoi Khimii, Vol. 41, No. 6, 2005, pp. 876–880.Original Russian Text Copyright © 2005 by Krasnokutskaya, Lesina, Gorlushko, Filimonov.     

Spin-orbit part of the Λ-nucleus optical potential

The model of one-boson exchange is used to calculate the spin-orbit component of the -nucleus and nucleon-nucleus optical potential. For the hyperon, the spin-orbit interaction is approximately an order of magnitude weaker than for the nucleon.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 102–105, February, 1981.     

Improving (Q)SAR predictions by examining bias in the selection of compounds for experimental testing

ABSTRACT

Existing data on structures and biological activities are limited and distributed unevenly across distinct molecular targets and chemical compounds. The question arises if these data represent an unbiased sample of the general population of chemical-biological interactions. To answer this question, we analyzed ChEMBL data for 87,583 molecules tested against 919 protein targets using supervised and unsupervised approaches. Hierarchical clustering of the Murcko frameworks generated using Chemistry Development Toolkit showed that the available data form a big diffuse cloud without apparent structure. In contrast hereto, PASS-based classifiers allowed prediction whether the compound had been tested against the particular molecular target, despite whether it was active or not. Thus, one may conclude that the selection of chemical compounds for testing against specific targets is biased, probably due to the influence of prior knowledge. We assessed the possibility to improve (Q)SAR predictions using this fact: PASS prediction of the interaction with the particular target for compounds predicted as tested against the target has significantly higher accuracy than for those predicted as untested (average ROC AUC are about 0.87 and 0.75, respectively). Thus, considering the existing bias in the data of the training set may increase the performance of virtual screening.     

A new statistical approach to predicting aromatic hydroxylation sites. Comparison with model-based approaches

A new approach is described that is able to predict the most probable metabolic sites on the basis of a statistical analysis of various metabolic transformations reported in the literature. The approach is applied to the prediction of aromatic hydroxylation sites for diverse sets of substrates. Training is performed using the aromatic hydroxylation reactions from the Metabolism database (Accelrys). Validation is carried out on heterogeneous sets of aromatic compounds reported in the Metabolite database (MDL). The average accuracy of prediction of experimentally observed hydroxylation sites estimated for 1552 substrates from Metabolite is 84.5%. The proposed approach is compared with two electronic models for P450 mediated aromatic hydroxylation: the oxenoid model using the atomic oxygen and the model using the methoxy radical as a model for the heme active oxygen species. For benzene derivatives, the proposed method is inferior to the oxenoid model and as accurate as the methoxy-radical model. For hetero- and polycyclic compounds, the oxenoid model is not applicable, and the statistical method is the most accurate. Broad applicability and high speed of calculations provide the basis for using the proposed statistical approach for high-throughput metabolism prediction in the early stages of drug discovery.