Monitoring of mercury content in agroecosystems of the central Chernozem region of Russia

The paper considers the results of the local agroecological monitoring of the agroecosystems of the Belgorod region and the ecosystems of Yamskaya Steppe of the reserve “Belogorye

Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique

A detailed description of the activation-relaxation technique (ART) is presented. This method defines events in the configurational energy landscape of disordered materials, such as a-Si, glasses and polymers, in a two-step process: first, a configuration is activated from a local minimum to a nearby saddle-point; next, the configuration is relaxed to a new minimum; this allows for jumps over energy barriers much higher than what can be reached with standard techniques. Such events can serve as basic steps in equilibrium and kinetic Monte Carlo schemes.Comment: 7 pages, 2 postscript figure

Effect of Secondary Echo Signals in Spin-Systems with a Large Inhomogeneous Broadening of NMR Line

The possibility of comparatively simple and fast determination of characteristic relaxation parameters T1, T2 and T3 for nuclear spin-systems with strong Larmor and Rabi inhomogeneous broadenings of NMR lines using the secondary echo signal effect was experimentally shown. Resides, this method gives opportunity to obtain a valuable infomation on the inhomogeneous NMR broadening which reflects the character of magnetic field microscopic destribution in such systems, as example, multidomain magnetics and superconductors.Comment: 12 pages, 5 figure

Atomic layering at the liquid silicon surface: a first- principles simulation

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and Hg. The depth-dependent pair correlation function shows that the effect originates from directional bonding of Si atoms at the surface, and propagates into the bulk. The layering has no major effects in the electronic and dynamical properties of the system, that are very similar to those of bulk liquid Si. To our knowledge, this is the first study of a liquid surface by first-principles molecular dynamics.Comment: 4 pages, 4 figures, submitted to PR

Application of 3D Zernike descriptors to shape-based ligand similarity searching

Background: The identification of promising drug leads from a large database of compounds is an important step in the preliminary stages of drug design. Although shape is known to play a key role in the molecular recognition process, its application to virtual screening poses significant hurdles both in terms of the encoding scheme and speed. Results: In this study, we have examined the efficacy of the alignment independent three-dimensional Zernike descriptor (3DZD) for fast shape based similarity searching. Performance of this approach was compared with several other methods including the statistical moments based ultrafast shape recognition scheme (USR) and SIMCOMP, a graph matching algorithm that compares atom environments. Three benchmark datasets are used to thoroughly test the methods in terms of their ability for molecular classification, retrieval rate, and performance under the situation that simulates actual virtual screening tasks over a large pharmaceutical database. The 3DZD performed better than or comparable to the other methods examined, depending on the datasets and evaluation metrics used. Reasons for the success and the failure of the shape based methods for specific cases are investigated. Based on the results for the three datasets, general conclusions are drawn with regard to their efficiency and applicability

OPPORTUNITIES OF CORRECTION OF RHEOLOGICAL PROPERTIES OF BLOOD IN INTENSIVE THERAPY IN PATIENTS WITH PERITONITIS AND ACUTE BOWEL OBSTRUCTION

An analysis of efficacy of 1.5% reamberin solution usage was made in 80 patients for correction of blood rheological properties disorder in the case of peritonitis and bowel obstruction. It was established, that reamberin, which was administered in the dose of 500 ml after 12 hours of the beginning of intensive care during 48 hours, efficiently corrected the rheological disorders. It was because the erythron and reticulocyte production were activated, the hyposmolarity was removed, the intensity of free radical oxidation and peroxide oxidation of lipids was decreased and the antioxidant status was restored. This facilitated the hydrophily and erythrocyte volume decrease, the haemolysis reduction and qualitative gas exchange at the level of tissues