О некоторых этапах развития квантовой химии в России и на кафедре физической химии им. Я.К. Сыркина ИТХТ им. М.В. Ломоносова

Objectives. To analyze the history of the development of quantum chemistry and software for quantum chemical calculations in Russia at the Ya.K. Syrkin Department of Physical Chemistry of the M.V. Lomonosov Institute of Fine Chemical Technologies of RTU MIREA.Results. This work presents a historical overview of the development of quantum chemistry at the Ya.K. Syrkin Department of Physical Chemistry from Academician Ya.K. Syrkin to Professor V.R. Flid. It provides a summary of the work with the participation of the author in 1980s–1990s. Quantum-chemical models used to describe some of the intercalation reactions in a bond are considered in comparison with the well-known Woodward–Hoffman and Fukui approaches. The work outlines fundamentals of studies on the design of bifunctional compounds.Conclusions. The physical significance of the exchange interaction constant is given a visual meaning: it establishes the change in spin density on the metals forming complexes of the type in question when passing from isolated cations in the composition of the complexes. The work provides recommendations to synthetic chemists regarding the selection of components in the synthesis of magnetic sublattices of bifunctional materials. It also examines the high level of scientific research carried out at the Ya.K. Syrkin Department of Physical Chemistry and its relevance to the world science level. Цели. Проанализировать историю развития квантовой химии и программного обеспечения для квантово-химических расчетов в России и на кафедре физической химии им. Я.К. Сыркина Института тонких химических технологий (ИТХТ) им. М.В. Ломоносова РТУ МИРЭА.Результаты. Представлен исторический очерк развития квантовой химии в ИТХТ на кафедре физической химии им. Я.К. Сыркина от самого академика Я.К. Сыркина до профессора В.Р. Флида. Обобщены данные работ с участием автора, проводимые им на кафедре физической химии им. Я.К. Сыркина в 80-е и в начале 90-х годов ХХ века. Рассмотрены квантово-химические модели для описания некоторых реакций внедрения в связь в сопоставлении с известными подходами Вудворда–Гоффмана и Фукуи. Изложены основы работ по дизайну бифункциональных соединений.Выводы. Получено наглядное значение физического смысла константы обменного взаимодействия – она определяет изменение спиновой плотности на металлах, образующих комплексы рассмотренного типа, при переходе от изолированных катионов к ним же в составе комплексов. Даны рекомендации химикам-синтетикам по подбору компонент при проведении синтеза магнитных подрешеток бифункциональных материалов. Продемонстрирован высокий уровень научных исследований, выполняемых в ИТХТ на кафедре физической химии им. Я.К. Сыркина и их соответствие мировому уровню науки

Creating a Database of Helicopter Main Rotor Acoustics for Validation of CFD Methods

The work presents recent experiments at the Kazan National Technical University (KNRTU-KAI), related to helicopter acoustics. The objective is to provide a database of near-field experimental data suitable for CFD validation. The obtained set of data corresponds to a Mach-scaled rotor of known planform. An advantage of the current dataset is that direct near-field acoustic data is made available and this allows easy and direct comparisons with CFD predictions, without the need to use far-field aeroacoustic methods

Determination of Different Biological Factors on the Base of Dried Blood Spot Technology

It is well-known that distinct biological indices (analytes) have distinct variability. We try to use some mathematical algorithms to pick out a set of blood parameters which give an opportunity to retrieve the initial volume of the blood spotted, and use it to calculate exact concentrations of analyts interesting to a physician. For our analysis we used the database of biochemical blood parameters obtained in Russian Scientific Center of Roentgen-Radiology during 1995-2000, which includes more than 30000 of patients.Comment: 5 page

Hydrated Sulfate Clusters SO42–(H2O)n (n = 1–40): Charge Distribution Through Solvation Shells and Stabilization

Investigations of inorganic anion SO42– interactions with water are crucial for understanding the chemistry of its aqueous solutions. It is known that the isolated SO42– dianion is unstable, and three H2O molecules are required for its stabilization. In the current work, we report our computational study of hydrated sulfate clusters SO42–(H2O)n (n = 1–40) in order to understand the nature of stabilization of this important anion by water molecules. We showed that the most significant charge transfer from dianion SO42– to H2O takes place at a number of H2O molecules n ≤ 7. The SO42– directly donates its charge only to the first solvation shell and surprisingly, a small amount of electron density of 0.15|e| is enough to be transferred in order to stabilize the dianion. Upon further addition of H2O molecules, we found that the cage effect played an essential role at n ≤ 12, where the first solvation shell closes. During this process, SO42– continues to lose density up to 0.25|e| at n = 12. From this point, additional water molecules do not take any significant amount of electron density from the dianion. These results can help in development of understanding how other solvent molecules could stabilize the SO42– anion as well as other multicharged unstable anions

Зарубіжний досвід досудового врегулювання адміністративних спорів

Боженко Н. В. Зарубіжний досвід досудового врегулювання адміністративних спорів / Н. В. Боженко // Актуальні проблеми держави і права : зб. наук. пр. / редкол.: В. В. Завальнюк (голов. ред.) [та ін.]. – Одеса : Видавничий дім "Гельветика", 2017. – Вип. 78. – С. 14-19.У статті проаналізовано особливості нормативно-правового регулювання інституту медіації, як сучасного методу досудового врегулювання адміністративних спорів, з огляду на позитивний зарубіжний досвід США та Франції, з урахуванням особливостей їх правових систем. Визначено форми його організації та окреслено перспективи імплементації процедури медіації в Україні.Зарубежный опыт досудебного урегулирования административных споров. В статье проанализированы особенности нормативно-правового регулирования института медиации, как современного метода досудебного урегулирования административных споров, учитывая позитивный зарубежный опыт США и Франции, с учетом особенностей их правовых систем. Определены формы его организации и очерчены перспективы имплементации процедуры медиации в Украине.Foreign experience of pre-trial settlement of administrative disputes. The article analyzes the peculiarities of the regulatory legal regulation of the mediation institute as a modern method of pre-trial settlement of administrative disputes, taking into account the positive foreign experience of the USA and France, taking into account the peculiarities of their legal systems. The forms of its organization are determined and the prospects of introduction of the procedure of medical care in Ukraine are outlined

Оцінювання запасів прісної води півдня України

The method of determining available water resources and the volumes of their use are presented. The methodology uses indicators: water quantity and quality, variability, raising public awareness of water problems, access to water and vulnerability of ecosystems. On the basis of the «Atlas of Water Risk» (interactive map), based on the described method, an assessment of the availability of fresh water in southern regions of Ukraine was made using the example of data for the year 2015.Наведено методику визначення доступних водних ресурсів і обсягів їх використання за показниками кількості води, її мінливості та якості, підвищення обізнаності громадськістю про водні проблеми, доступу до води і уразливості екосистем. На базі «Атласу водного ризику» (інтерактивної карти) за описаною методикою проведено оцінювання забезпеченості південних регіонів України прісною водою на прикладі даних 2015 р

Ruthenibacterium lactatiformans gen. nov., sp.nov., an anaerobic, lactate-producing member of the family Ruminococcaceae isolated from human faeces

Two novel strains of Gram-stain-negative, rod-shaped, obligately anaerobic, non-spore-forming, non-motile bacteria were isolated from the faeces of healthy human subjects. The strains, designated as 585-1T and 668, were characterized by mesophilic fermentative metabolism, production of d-lactic acid, succinic acid and acetic acid as end products of d-glucose fermentation, prevalence of C18 : 1 ω9, C18 : 1 ω9 aldehyde, C16 : 0 and C16 : 1 ω7c fatty acids, presence of glycine, glutamic acid, lysine, alanine and aspartic acid in the petidoglycan peptide moiety and lack of respiratory quinones. Whole genome sequencing revealed the DNA G+C content was 56.4–56.6 mol%. The complete 16S rRNA gene sequences of the two strains shared 91.7/91.6 % similarity with Anaerofilum pentosovorans FaeT, 91.3/91.2 % with Gemmiger formicilis ATCC 27749T and 88.9/88.8 % with Faecalibacterium prausnitzii ATCC 27768T. On the basis of chemotaxonomic and genomic properties it was concluded that the strains represent a novel species in a new genus within the family Ruminococcaceae , for which the name Ruthenibacterium lactatiformans gen. nov., sp. nov. is proposed. The type strain of Ruthenibacterium lactatiformans is 585-1T (=DSM 100348T=VKM B-2901T)

Role of viral infection in the etiopathogenesis of breast cancer

The viral nature of many female genital cancers is now beyond question; however, the role of viral infection in the pathogenesis of breast cancer (BC) has not been adequately investigated. The paper defines the importance of a number of viruses in the etiopathogenesis of on- cogynecological diseases. It presents the results of examining 60 patients with Stages I-IV BC and 30 patients with fibrocystic mastopathy, in whom the presence of DNA-containing virus genomes in tumor tissue was compared, and the data of polymerase chain reaction study of genital tract smears. It is shown that human papillomaviruses and cytomegaloviruses do not play a fundamental role in the develop- ment of BC; there is no valid evidence for Epstein–Barr virus

The Specificity of the Differential Regulation of Economic Integration in the Context of Contemporary Labor Migration

The issues of integration in the modern world become relevant in the rapidly changing geopolitical realities, and the strategic imperative of time for the vast majority of States. Today in accordance with the principle of multi-level and various-speed integration on Eurasian space are successfully developing various integration formats. They complement each other to provide a wide partnership platform. The authors argue that the main participants in labor migration in the post-Soviet space reflect the actual path of social and economic interaction worked out historically. Common historical fate and similar paths of development, similar mental conceptosphere steel trigger mechanism for the implementation of the Eurasian Economic Union. Researches show that labour of migrant workers from different countries is widely distributed in different sectors of Russia's economy, their labour is used almost everywhere. In many industries a mechanism was established where officially Russian workers are registered at enterprises, but foreign migrant workers are actually employed. Russians began to actively move, migration processes have increased substantially, new forms of temporary migration. These processes have become more active throughout Eurasia. The authors analyze the causes and characteristics of migration in the Eurasian economic union at the present stage. DOI: 10.5901/mjss.2015.v6n3p9

Measurement of intracellular concentration of fluorescently-labeled targets in living cells

Estimations of intracellular concentrations of fluorescently-labeled molecules within living cells are very important for guidance of biological experiments and interpretation of their results. Here we propose a simple and universal approach for such estimations. The approach is based upon common knowledge that the dye fluorescence is directly proportional to its quantum yield and the number of its molecules and that a coefficient of proportionality is determined by spectral properties of the dye and optical equipment used to record fluorescent signals. If two fluorescent dyes are present in the same volume, then a ratio of their concentrations is equal to a ratio of their fluorescence multiplied by some dye- and equipment-dependent coefficient. Thus, if the coefficient and concentration of one dye is known then the concentration of another dye can be determined. Here we have demonstrated how to calculate this coefficient (called a ratio factor) and how to use it for concentration measurements of fluorescently tagged molecules. As an example of how this approach can be used, we estimated a concentration of exogenously expressed neuronal Ca2+ sensor protein, hippocalcin, tagged by a fluorescent protein in a dendritic tree of rat hippocampal neurons loaded via a patch pipette with Alexa Fluor dye of known concentration. The new approach should allow performing a fast, inexpensive and reliable quantitative analysis of fluorescently-labeled targets in different parts of living cells