bluuebunny/crossref_metadata_2025 huggingface dataset:
The role of objective and subjective health-awareness factors in students' higher educational pathways
Authors: Szigeti Fruzsina , Kovács Karolina Eszter
Published: January 2022

According to the results of higher education research, students’ higher educational pathways can be diverse. In addition to standard students, some students belong to one of the risky and corrective academic pathway types and thus face a higher probability of dropping out. Our study examined objective and subjective elements of health-awareness and behaviour along pathways and countries. In our analyses, we used the PERSIST 2019 database, which included students having an active student status in the academic year of 2018/19, from one of the easternmost higher educational regions of the European Higher Education Area (N=2199). Our results show that it is worth paying attention to students belonging to non-standard types of academic pathways as they are the ones who are the most distrustful of higher educational actors and most dissatisfied with higher educational factors.
KOMUNIKASI EFEKTIF: AKTUALISASI KOMPETENSI SOSIAL GURU DALAM PERSPEKTIF
Authors: Mutiara Elvian , Zulvi Eva , Masrofah Shella , Husna Difa Ul
Published: January 2022

AbstractSocial competence is the competencies that must be possessed by teachers or educators. The existence of investigating this social competence aims to reveal again about effective communication carried out by teachers with students or the community as a form of actualization of teacher competencies in an Islamic perspective. The method used in this research is in the form of qualitative analysis with a library research approach or library method. Social competence can be interpreted as a teacher's performance in speaking and communicating with students, fellow teachers, and the surrounding community in an effective and interactive manner. A teacher must have good social competence in carrying out their duties and roles. Without good communication skills, of course, the implementation of the education process and daily life will not run effectively and not as expected. Teacher social competence is divided into two, namely: teachers in the school environment and teachers in the community. If a teacher can develop their social competence, it will be easier to carry out their duties and responsibilities. Effective communication will be created by a teacher who has good social competence.Keywords: communication; social competence;  Islamic perspective. AbstrakKompetensi sosial adalah salah satu kompetensi yang harus dimiliki oleh seorang guru atau pendidik.  Adanya penelitian mengenai kompetensi sosial ini bertujuan untuk mengungkap kembali mengenai komunikasi efektif yang dilakukan guru dengan peserta didik ataupun masyarakat sebagai bentuk aktualisasi kompetensi guru dalam perspektif islam. Metode yang digunakan dalam penelitian ini yakni berupa analisi kualitatif dengan pendekatan library research atau metode kepustakaan. Kompetensi sosial dapat diartikan sebagai suatu kinerja guru dalam bercakap, dan berkomunikasi dengan para peserta didik, sesama pendidik, maupun dengan masyarakat sekitar secara efektif dan interaktif. Seorang guru harus memiliki kompetensi sosial yang baik dalam menjalankan tugas dan perannya. Tanpa adanya kemampuan komunikasi yang mumpuni, tentu pelaksanaan proses pendidikan dan berkehidupan sehari-hari tidak akan berjalan efektif dan tidak sesuai dengan yang diharapkan. Kompetensi sosial guru dibagi menjadi dua, antara lain: guru dalam lingkungan sekolah dan guru dalam bermasyarakat. Jika seorang guru dapat mengembangkan kompetensi sosialnya, maka akan lebih mudah dalam menjalankan tugas dan tanggung jawab. Komunikasi yang efektif akan tercipta dari seorang guru yang memiliki kompetensi sosial yang baik.Kata  kunci: komunikasi; kompetensi sosial; prespektif  islam.
PENDIDIKAN ISLAM DAN PENGEMBANGAN KESADARAN LINGKUNGAN
Authors: Sabri Sabri
Published: January 2022

The methodology used in this research is qualitative using descriptive method. Data collection techniques are observation, interviews and documentation. The data analysis management technique went throught three stages, namely data reduction, data presentation, and conclution drawing, and data validy assurance techniques were participation extension, observation persistenceand triangulation.The results showed that the teacher’s role in fostering the character of students, especially PAI teacher’s at Sekolah Dasar Islam Terpadu Darul Hasan Padangsidimpuan was to provide good guidance and directions to students, to set themselves as good role models so that students get good feedback in everyday life, provide real examples both during and outside of leaning, and function as an advisor for children because the main function of a teacher is not only to transfer of knowladge but also to strive for students to have faith, morals and noble character towards Allah SWT such as praying before and after studying, praying duha in congregation, praying dzuhur in congregation, memorizing short suras, hadist, and daily prayers. Then the second, character towards oneself includes honestly, discipline, and manners. And the factor that becomes an obstacle in character building in this school is the family factor, namely parants, self and environmental factors.
المدخل التواصلي في تعليم اللغة العربية في الفصل الثامن في مدرسة مرضية إسلامية بانيابونجان
Authors: Pane Akhir , Nasution Ulpah Mawaddah
Published: January 2022

AbstrakPembelajaran Bahasa Arab butuh sebuah pendekatan, khususnya pendekatan komunikatif. Masalah utama penelitian ini : siswa – siswa merasa kedulitan dalam berkomunikasi dalam bahasa arab, dan dalam pembelajaran belum dilaksanakan secara komunikatif. Tujuan penelitian ini untuk mengetahui kesulitan siswa – siswa berkomunikasi dengan bahasa arab dan mengetahui pembelajaran bahasa arab belum dilaksanakan secara komunikatif di kelas. Jenis penelitian ini kualitatif menggunakan data data lapangan dengan data deskriptif dalam bentuk penjelasan tertulis dan lisan. Alat pengumpul data menggunakan observasi, wawancara, analisis data menggunakan triangulasi untuk mengambil validitasnya. Hasil penelitian ini adalah berdasarkan observasi penulis diantara 13 poin – poin kesesuian pendekatan komunikatif 8 poin sudah diterapkan guru dan belum menerapkan 3 poin tersebut. Berdasarkan hasil observasi peneliti terhadap siswa  diantara 13 poin – poin pendekatan komunikatif adalah 27, 85٪. Kata Kunci : Pendekatan Komunikatif, Pembelajaran Bahasa Arab
Laboratory Evaluation of Botteled Drinking Water Collected from Basra City
Authors: Zahei Angham O. , Al Chalabi Ahmed S. , Aboud Entisar M.
Published: January 2022

Forty-four  bottles  of drinking water  were collected from the local markets of Basra City and stored in the laboratory refrigerator  at 4ºC until the physical, chemical and biological measurements were carried out. The results showed a discrepancy in the compatibility of the specifications written on the drinking water  bottle  label with the sample measurements as well as the variation in the results with the Iraqi standards for bottled water.  The percentage of bottled water that is not safe for drinking  was 88.5% of the total samples of the study. This value is high and an indication of lack of control over marketing  from the imported or produced in the local labs, so it is a danger to the health of the consumer. Results showed that the PH ranged 6.5–8 and did not exceed the values on the information sheet of the potable drinking water as well as the TDS, chloride, magnesium; nitrate and potassium which were within the permissible limits. In addition, the results showed that calcium, total hardness, fluoride and bacterial growth values exceeded  the permissible limits, and there are different significations between factors in samples.
Corruption and Foreign Direct Investment Inflows: Evidence from West Africa
Authors:   Department of Economics, University of Ghana, Bekoe William , Jalloh Talatu , Rahaman Wassiuw Abdul
Published: January 2022

Purpose: The study investigates the effect of corruption on FDI inflows to West Africa, and also establishes a threshold level of corruption for the sub-region. Design/Methodology/Approach: Using secondary data for the period 1999-2018, the study adopted a panel Autoregressive Distributed Lag (ARDL) model to carry out regression analysis. However, to ensure results accuracy and validity, a cross section dependence test, panel unit root test and panel cointegration test was carried out. Findings: The results indicated that in the long-run, corruption adversely affects the inflow of FDI to West Africa, thus lending support to the grabbing hand hypothesis. The study found the long-run threshold level of corruption for West Africa to be 6.3, indicating that below this level FDI inflow cannot be discouraged by corruption otherwise, FDI inflows could be discouraged. Research limitations/Implications: The findings from the study suggests that governments from West Africa should focus on mechanisms that will strongly discourage people from engaging in corruption, such as reducing the delays in business registration, strengthening and ensuring of effective monitoring of public institutions, as well as introducing the practice of penalty and exhortation in the public sector. Quality/Value: The present study contributes to the literature by investigating the effects of corruption on the inflow of FDI to West Africa using a more appropriate macro panel estimation technique, the panel Autoregressive Distributive Lag (ARDL) technique. Furthermore, it provides a threshold level for corruption on FDI inflows in West Africa.
Clima institucional y relaciones interpersonales en docentes de primaria, Chachapoyas, Perú
Authors: Mestanza Inga Elita Mercedes
Published: January 2022

La investigación tuvo como objetivo, estimar la relación entre clima institucional y las relaciones interpersonales en docentes de nivel primario de la Institución Educativa N.º 18002, María Auxiliadora, Chachapoyas, región Amazonas, Perú; en el estudio se planteó un diseño descriptivo correlacional. El universo muestral estuvo compuesto por 23 docentes. Como instrumentos de diagnóstico se administraron dos cuestionarios. Para evaluar el clima institucional se administró el instrumento de Mario Martín Bris (2000) y para las relaciones interpersonales, el cuestionario de Palella y Martins (2004), con índices de fiabilidad de [0,989] y [0,954] respectivamente. Los estadísticos mostraron que el clima institucional y las relaciones interpersonales son de nivel alto (78%) y (65%) correspondientemente. Asimismo, se encontró alto grado de correlación entre las dimensiones del clima institucional (comunicación Rs=0.714, p=0.000<0.05, motivación, Rs=0.734, p=0.000<0.05, confianza Rs=0.730, p=0.000<0.05 y participación Rs=0.712, p=0.000<0.05); y las dimensiones de la variable relaciones interpersonales (inclusión Rs=0.752, p=0.000<0.05, control Rs=0.843, p=0.000<0.05y afecto Rs=0.784, p=0.000<0.05). En conclusión, los estadísticos muestran que existe un alto grado de relación entre el clima institucional y las relaciones interpersonales en los profesores (Rs=0854, p=0.000<0.05).
Funcionalidad familiar y conductas autolesivas en estudiantes, Institución Educativa José Carlos Mariátegui, Bongará, Amazonas
Authors: Añazco Urbina Isabel , Mendoza Quijano Elito
Published: January 2022

La investigación tuvo como objetivo establecer la relación entre funcionalidad familiar y conductas autolesivas en estudiantes de la Institución Educativa José Carlos Mariátegui en la provincia de Bongará, región Amazonas, Perú. Se evaluó a 139 estudiantes del 1º a 5º de educación secundaria. Se aplicó el cuestionario de funcionalidad familiar (FFSIL) y la cédula de autolesión (CAL). Los resultados revelaron que, el 51,08% de los estudiantes presentan ausencia de autolesión, 42,45% autolesión leve, 5,03% autolesión moderada y 1,44 autolesión grave, además el 55,4% tiene una familia moderadamente funcional, el 36,7% funcional, 6,5% disfuncional y 1.4% severamente funcional, el 27.3% de los estudiantes provenían de familia moderadamente funcional con ausencia de autolesión, 25.2% una familia moderadamente funcional con autolesión leve, 22.3% una familia funcional con ausencia de autolesión, con valores porcentaje más alto, mientras que el 0,7% tenía una familia gravemente disfuncional con autolesión leve, y el mismo porcentaje tenía una familia gravemente disfuncional sin autolesión siendo el porcentaje más bajo. Se concluye que existe una relación estadísticamente significativa entre funcionalidad familiar y las conductas autolesivas p = 0.025 <0.05, además la fuerza de correlación es baja, Tau-b de Kendall = 0.180.
Efectos de la masificación turística y de los cambios en el consumo sobre los mercados locales. El caso de La Boquería de Barcelona
Authors:   Escuela Universitaria Mediterrani (España), Gutiérrez-Aragón Óscar , Alcaraz-Espriu Eduard ,   Escuela Universitaria Mediterrani (España), Solano-Tatché Marta ,   Escuela Universitaria Mediterrani (España)
Published: January 2022

Local city markets are increasingly threatened by new types of commerce and commercial establishments. Consumption trends have also been evolving, so these markets must be able to adapt to these changes if they want to survive. The main objective of this work is to clarify the degree of influence of tourism on the loss of local public in La Boquería Market, exploring the possible improvements to be made in order to try to recover the city clientele. The research used quantitative (from surveys) and qualitative methodologies (interviews with experts and interest groups, the UsabilityHub tool). It is concluded that, since tourism is currently a determining factor for La Boquería, it will have to be factored in when adapting to the new times and scenarios, always offering the best in quality that has been the hallmark feature of the market.
La estructuración de la danza azteca a causa del turismo entre sus grupos precursores en el Centro Histórico de la Ciudad de México
Authors: López Díaz José Alejandro , Cruz Jiménez Graciela ,   Universidad Autonoma del Estado (México), Zizumbo Villarreal Lilia ,   Universidad Autonoma del Estado (México)
Published: January 2022

This paper analyses how traditional Aztec dance has been structured as a result of tourism in Mexico City’s Historical Centre, based on the Theory of Structuration, as conceptualized formally by Bonfil Batalla. The categories of analysis were local and foreign cultural elements, resistance, alienation and innovation. The qualitative research was based on sociological ethnography. The results showed that tourism has caused structuring of traditional Aztec dance, transforming its cultural elements and dividing the dancers into two strands: the chimaleros (who commercialize and dramatize the dance for tourist consumption) and the traditional cultural groups (who resist the effects of tourism). Among other aspects, it is concluded that, regardless of their position, both have undergone adaptive innovation to remain inserted in tourism. It is reflected that trans -structuring is a natural process in society, but that tourism may generate a number of transformations in social practices.
Düzeltme: "Kapital Yöntemsel Devrimin Şahikası"
Authors: EDITORIAL Fiscaoeconomia
Published: January 2022

Fiscaoeconomia’nın 2019 yılındaki "Marx Capital" isimli özel sayısında yer alan "Bahçe, S.(2019). Kapital Yöntemsel Devrimin Şahikası. Fiscaoeconomia, Special Issue, 1-18. Doi: 10.25295/fsecon.2019.s1.001" referanslı makaleye ilişkin yazar bilgi ve referans düzeltmesinde bulunmuştur. Makalede yer alan hatalı ve eksik bilgilerin giderilmesi amacıyla düzeltme ve açıklamalar sunulmuştur.
ARCHITECTURE, SCALE AND EMPIRE: MONUMENTS IN ANATOLIA BETWEEN MAMLUK AND ILKHANID ASPIRATIONS
Authors: Блессинг П.
Published: January 2022

В данной статье рассматривается вопрос размера и масштаба в архитектуре Анатолии конца XIII в. Конкуренция между мамлюками в Египте и Сирии и ильханидами в Иране сильно повлияла на политическую обстановку Анатолии начиная с 1270-х гг. Поэтому важно рассмотреть, повлияла ли тенденция к монументальной архитектуре в этих двух соседних империях на строительство во всем регионе. В статье будет описано, как идеи масштаба отражаются в письменных источниках, на примере средневековых исламских текстов, комментирующих понятия монументальности в архитектуре. Затем эти идеи будут рассмотрены в отношении памятников, построенных в Центральной и Восточной Анатолии во второй половине XIII в., где, как представляется, для создания визуально впечатляющих зданий использовалась архитектурная декорация, а не крупные размеры.

This article examines the question of size and scale in the architecture of late thirteenth-century Anatolia. Competition between the Mamluks in Egypt and Syria and the Ilkhanids in Iran greatly affected the political environment of Anatolia starting from the 1270s. Therefore, it is relevant to examine whether the tendency towards monumental architecture in these two neighboring empires had an effect on building practices in the region. Examining medieval Islamic texts commenting on notions of monumentality in architecture, the article will describe how ideas of scale have been reflected in the written sources. These ideas will then be examined with regard to monuments built in central and eastern Anatolia in the second half of the thirteenth century, where it appears that architectural decoration, rather than large scale, was used in order to create visually impressing buildings.
Contemporary Japanese strategies of small historical towns’ revitalization: system approach and creativity
Authors: Шевцова Г.В.
Published: January 2022

Статья посвящена анализу комплексного опыта ревитализации исторического города Канадзава, достигшего успеха благодаря многолетней продуманной инициативе мэрии города, развернувшей ряд оригинальных стратегий. А именно: реставрация исторической застройки на основе воспитания местных кадров, новое строительство по уникальным проектам, креативная модернизация местных ремесел, учреждение «Деревни искусств» - комплекса зрелищных и выставочных залов с возможностью дешевого найма площадей под местные и международные инициативы. Немалую роль в успехе ревитализации Канадзава сыграл также выход города на мировую арену, достигнутый благодаря участию в международной сети Творческих городов ЮНЕСКО.

The article is devoted to the analysis of historical Kanazawa town complex experience that was successful thanks to the longtime considerable initiative of municipality implying several original strategies. Some of them are: the historical architecture restoration based on the local specialist education, modern construction of unique design, creative modernization of local crafts, creation of “Art village” - the complex of cheap hired exhibition and auditorium spaces for international and local activities. Significant step in Kanazawa revitalization success was also entering in UNESCO Creative Cities network that helped the town to achieve an international level of collaboration.
A MONUMENT OF THE MEDIEVAL ARMENIAN ARCHITECTURE. CHURCH IN THE DOWN FORTRESS (AGHJKABERD) OF ANI
Authors: Лошкарева Е.А. , Казарян А.Ю.
Published: January 2022

Это вторая наша статья, освещающая итоги исследования церкви в Нижней крепости (Ахчкаберд) столицы средневековой Армении Ани, до сих пор должным образом не изучавшейся. В ней подробнее раскрываются особенности пространственной композиции и пластического декора фасадов храма, впервые обращено внимание на богатство пластики барабана, уточняется место этой постройки в развитии архитектуры и орнаментального искусства средневековой Армении. Обозначены истоки архитектурного типа крестообразных церквей с помещениями в четырех углах, легшего в основу композиции храма, и круг построек XII-XIII вв., в которых очевидна вариативность воплощений этого типа. При анализе пластики фасадов особое внимание уделено аркатуре на спаренных колонках на западном и южном фасадах церкви и оформлению окон. Замечено, что мастер Ахчкабердской церкви моделирует формы орнаментов с определенной живостью. В исполнении некоторых растительных мотивов он свободен от плоской поверхности, и резьба местами напоминает скульптуру. В статье использованы наблюдения и обмеры архитектурных фрагментов, сделанные в ходе нового посещения памятника в конце мая 2019 г. Эти данные и пока не опубликованные материалы позволяют составить реконструкцию церкви, включая ее купольную главу, которая станет основой следующей статьи об этом памятнике Ахчкаберда. Исследование убеждает в том, что эта небольшая церковь, считавшаяся ранее стоящей особняком от главных произведений средневекового армянского зодчества, являлась на самом деле одним из ключевых памятников начавшегося на рубеже XII-XIII вв. возрождения национальной архитектурной традиции.
SOVIET ARCHITECTURE IN ITALY AND ITALIAN ARCHITECTURE IN USSR IN 1920-1930S: EXHIBITIONS, PUBLICATIONS, PROJECTS
Authors: Вяземцева А.Г.
Published: January 2022

Несмотря на то что искусство и архитектура 1920-1930-х гг., а в особенности «тоталитарное искусство» давно изучаются и как особое социально-культурное явление, и как собственно эстетический феномен, вопрос о контактах между двумя странами остается все еще малоизученным и часто сводится к выявлению схожих черт и тенденций в искусстве различных «режимов», сформировавшихся в странах Европы после Первой мировой войны. Задачами исследования являются выявление роли архитектуры в истории становления и сближения двух самых молодых европейских тоталитарных систем ХХ в. - фашизма и большевизма, демонстрация наличия контактов, их обстоятельств и специфики, проанализировать восприятие архитектуры СССР в Италии и взаимное влияние их архитектуры и архитектурной полемики, а также обозначить масштаб взаимодействия программно противоположных и идеологически «враждующих» политических систем. Материалом исследования послужили итальянские и советские архитектурные журналы и газеты 1920-1940-х гг., каталоги выставок тех лет, мемуары путешественников, а также документы из российских и итальянских архивов.

Even though the art and architecture between two wars, and in particular, those, developed under dictatorship, have been studied for a long time as a social, cultural and esthetic phenomenon, the question of the direct collaboration between Italian and Russian and Soviet art and architecture is still not sufficiently explored. In fact, the researches dedicated to the “totalitarian art” are mostly focused on the similarity of ideological targets, artistic languages and administration strategies. This article has the task to bring the light to the role of architecture in the process of rapprochement of two youngest totalitarian systems in Europe - fascist in Italy and Bolshevik in Russia-USSR, showing the interactions, peculiarities, through the analysis of the perception of the Soviet architecture in Italy and vice versa. It shows that this underexplored period was in fact a period of vivid mutual interest of two cultures that was a fruit of sincere curiosity of architects and professionals from both sides. Moreover, it investigates the importance of mutual influence of two culture, divided by political controversies. The present research is based on the documents from Italian and Russian archives, Soviet and Italian magazines, newspapers of the 1920-1930s, exhibition catalogues and travelers’ memories.
O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems
Authors: Poier Pier Paolo , Lagardère Louis , Piquemal Jean-Philip
Published: January 2022

We propose a new strategy to solve the Many-Body Dispersion (MBD) model by Tkatchenko, DiStasio Jr. and Ambrosetti. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large molecular systems within the context of O(N) Density Functional Theory (DFT). First, in order to generate the required frequency-dependent screened polarizabilities, we introduce an efficient solution to the Dyson-like self-consistent screening equations. The scheme reduces the number of variables and, coupled to a DIIS extrapolation, exhibits linear-scaling performances. Second, we apply a stochastic Lanczos trace estimator resolution to the equations evaluating the many-body interaction energy of coupled quantum harmonic oscillators. While scaling linearly, it also enables communication-free pleasingly-parallel implementations. As the resulting O(N) stochastic massively parallel MBD approach is found to exhibit minimal memory requirements, it opens up the possibility of computing accurate many-body van der Waals interactions of millions-atoms’ complex materials and solvated biosystems with computational times in the range of minutes.
Techno-economic Analysis of High-Temperature Thermal Energy Storage for On-Demand Heat and Power
Authors: Peng Peng , Yang Lin , Menon Akanksha , Weger Nathaniel , Prasher Ravi , Breunig Hanna , Lubner Sean
Published: January 2022

Herein we present a concept of a high-temperature, thermal energy storage (HT-TES) system for large-scale long-duration energy storage (>10-hour discharge) applications. The system relies on tunable composite ceramic materials with high electrical conductivity and can output the stored energy flexibly as heat at 1100 degrees C or higher, and as electricity. We model the performance and cost of the system in a techno-economic analysis to identify key material and system properties influencing viability. For applications with daily operation (12-hour storage duration), we find achieving levelized storage costs below US Department of Energy’s 5 ₵/kWhe (1-2.5 ₵/kWhth equivalent) target by 2030 is possible. Candidate materials should have above 600-900 high-temperature cycle stability while offering at least 104 S/m of electrical conductivity. Our results suggest this system can economically store energy for weeks to months, or a longer discharge duration (96 hours) when coupled with intermittent charging using surplus renewable energy sources.
Enhanced structural control of soft-templated mesoporous inorganic thin films by inert processing conditions
Authors: Jara Fornerod Maximiliano , Alvarez-Fernandez Alberto , Skoda Maximilian W. A. , Prieto-Simon Beatriz , Voelcker Nicolas H. , Coppens Marc-Olivier , Guldin Stefan
Published: January 2022

Mesoporous thin films are widely used for applications in need of high surface area and good mass and charge transport properties. A well-established fabrication process involves the supramolecular assembly of organic molecules (e.g. block copolymers, and surfactants) with inorganic materials obtained by sol-gel chemistry. Typically, subsequent calcination in air serves to remove the organic template and reveal the pores. A major challenge for such coatings is the anisotropic shrinkage due to the volume contraction related to solvent evaporation, inorganic condensation, and template removal, affecting the final porosity as well as pore shape, size, arrangement and accessibility. Here, we show that a two-step calcination process, composed of high-temperature treatment in argon followed by air calcination, leads to reduced film contraction and enhanced structural control. Crucially, the formation of a transient carbonaceous scaffold enables the inorganic matrix to fully condense before template removal. The resulting mesoporous films retain a higher porosity as well as larger, more uniform pores with extended hexagonally closed-packed order. Such films present favorable characteristics for a variety of applications, such as improved mass transport of large biomolecules. This is demonstrated for the adsorption and desorption of lysozyme into the mesoporous thin films as an example of enzyme storage.
Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks
Authors: Nurhuda Maryam , Perry Carole , Addicoat Matthew
Published: January 2022

Tight-binding approaches bridge the gap between force field methods and Density Functional Theory (DFT). Density Functional Tight Binding (DFTB) has been employed for a wide range of systems containing up to ca. 5000 atoms, and has an accuracy comparable to DFT but is 2-3 orders of magnitude faster. The efficiency of DFTB comes via pre-computed integrals, which are parameterized for each pair of atoms, and the requirement for this parameterization has previously prevented widespread use of DFTB for Metal-Organic Frameworks. The GFN-xTB (Geometries, Frequencies, and Non-covalent interactions Tight Binding) method provides parameters for elements up to Z≤86. We have therefore employed GFN-xTB to periodic optimizations of the Computation Ready Experimental (CoRE) database of MOF structures. We find that 75% of all cell parameters remain within 5% of the reference (experimental) value and that bonds containing metal atoms are typically well conserved with a mean average deviation of 0.187Å. Therefore GFN-xTB provides the ability to calculate MOF structures more accurately than force fields, and ca. 2 orders of magnitude faster than DFT. We therefore propose that GFN-xTB is a suitable method for screening of hypothetical MOFs (Z ≤ 86), with the advantage of accurate binding energies for adsorption applications.
Organocatalytic Enantioselective Synthesis of Bicy-clo[2.2.2]octenones via Oxaziridinium Catalysed ortho-Hydroxylative Phenol Dearomatization
Authors: D'Arcy Tom , Buckley Benjamin
Published: January 2022

Hydroxylative dearomatization reactions of phenols (HPD) offer an efficient way to assemble complex, biologically relevant scaffolds. Despite this, enantioselective hydroxylative phenol dearomatizations for the construction of bicy-clo[2.2.2]octenones are classically limited to stoichiometric chiral reagents, and a practical, enantioselective catalytic method has remained elusive. Herein, we describe a highly enantioselective, organocatalytic tandem o-HPD-[4+2] reaction. Our methodology utilizes a chiral oxaziridinium organocatalyst that affords high enantioselectivity for a wide range of phenol substitution patterns, and was applied in the synthesis of (+)-biscarvacrol and bis(2,6-xylenol). The practicality of our conditions were demonstrated at gram-scale, using an amine precatalyst that can be accessed in a single synthetic step.
PhOxi-Seq: Single-nucleotide resolution sequencing of N2-methylation at guanosine in RNA by photoredox catalysis
Authors: Chung Kimberley , Mahdavi-Amiri Yasaman , Korfmann Christopher , Hili Ryan
Published: January 2022

Chemical modifications regulate the fate and function of cellular RNA. Newly developed sequencing methods have allowed a deeper understanding of the biological role of RNA modifications; however, the vast majority of post-transcriptional modifications lack a well-defined sequencing method. Here, we report a photo-oxidative sequencing (PhOxi-seq) approach for guanosine N2-methylation — a common methylation mark seen in N2-methylguanosine (m2G) and N2,N2-dimethylguanosine (m22G). Using visible light-mediated organic photoredox catalysis, m2G and m22G are chemoselectively oxidized in the presence of canonical RNA nucleosides, which results in a strong mutation signature observed during sequencing. PhOxi-seq was demonstrated on various tRNAs and rRNA to reveal N2-methylation with excellent response and markedly improved read-through at m22G sites.
Orthogonal DNA barcodes enable the high-throughput screening of sequence-defined polymers
Authors: de Rochambeau Donatien , Hirka Serhii , Saliba Daniel , Anderson Shaun , Toader Violeta , Dore Michael , Rizzuto Felix , McKeague Maureen , Sleiman Hanadi
Published: January 2022

Polymers with sequence definition allow access to programmable morphologies and applications, but directly correlating polymer structure to function currently requires case-by-case analysis: high throughput methods that identify promising species from entire chemical families are required. Here, we show that the discovery of effective protein target-recognition molecules can be achieved using DNA-encoded libraries of chemically diverse sequence-defined oligomers, generated on an automated DNA synthesizer. These structures are ALENOMERs – Aptamer-Like ENcoded OligoMERs – that are read and sequenced using a DNA code that branches from, and corresponds to, the target-binding oligomer. By incorporating nucleosidic and non-nucleosidic components into alenomers at specific locations, we unlock new supramolecular interactions for biomolecule binding, and directly correlate their effectiveness at each site. Our alenomer library screening removes the low throughput bottleneck of analyzing individual sequence-defined polymers, improving the binding efficacies of natural systems and enabling wide chemical spaces to be sampled for biomolecule sensing, therapy, and diagnostics.
TNFRSF13B gene mutation in adult patient with common variable immunodeficiency. Case report
Authors: Sviridov Philipp S. , Bodunova Natalia A. , Danishevich Anastasiia M. , Litvinova Mariia M.
Published: January 2022

Common variable immunodeficiency (CVID) is one form of the primary immunodeficiencies (PIDs). CVID is characterized by variable clinical manifestations. Genetic alteration is a cause of the disease in many cases. In the current paper we described Patient N of 45 years old, who have been suffering from frequent various infections and therefore attended an immunologist and clinical geneticist. Immunoglobulins (Ig) A, M, and G deficiency was found in the patient. As a result of medical genetic counselling primary immunodeficiency has been suggested as a diagnosis. Further molecular genetic testing using clinical exome sequencing (Next Generation Sequencing method) revealed a likely-pathogenic variant c.204dupA (p.Leu69ThrfsX12, rs72553875) of TNFRSF13B gene in the patient. The gene variant was found in homozygous state. According to the international medical literature and genomic databases TNFRSF13B gene mutations lead to the CVID development and in some patients are characterized by isolated IgA deficiency and in the other group of patients can lead to decrease of IgA, IgM, and IgG. The patient had a family history of cancer and autoimmune inflammatory bowel disease (erosive-ulcerative enterocolitis). Moreover, one sibling of the patient died at the age of 3 weeks from complications of toxoplasmosis infection. The other sibling of 51 years old have been also suffering from recurrent infectious diseases. Thus, the genetic cause of the disease was identified in the proband. It has been shown that homozygosity for variant c.204dupA of TNFRSF13B gene is characterized by the deficiency of all three classes of Ig. Medical genetic counselling and modern molecular genetic methods application is an important step in management of people with signs of immunodeficiency. Such approach helps to make a diagnosis to the patient, to find an exact molecular reason of the condition, to use effective treatment, and to perform preventive measures in patient`s family.
Chondroitin sulfate in therapy osteoarthritis chronic pain patients according to actual clinical recommendations
Authors: Shavlovskaya Olga A.
Published: January 2022

Of undoubted interest is the search for new drugs comparable in effectiveness to nonsteroidal anti-inflammatory drugs (NSAIDs), but with a safer application profile. NSAIDs are characterized by a good analgesic effect due to the modulation of prostaglandin metabolism by inhibition of cyclooxygenase-2. One of the promising directions of pharmacotherapy of degenerative-dystrophic joint lesions is the use of symptom-modifying drugs of delayed action, which include chondroitin sulfate (CS). CS has antiresorptive activity, anti-inflammatory and anti-inflamaging effects. In addition to the direct effect on pain syndrome severity, he also have a modulating level effect of systemic inflammation of cartilage tissue. According to experts of international and Russian societies, pharmaceutical prescription-quality CS is a basic part of the treatment of osteoarthritis. One of the advantages of CS over NSAIDs is the preservation of the effect for 24 months after the treatment. Against the background of the use of CS, it is possible to reduce the dose or completely cancel NSAIDs, which helps to reduce the frequency of adverse events associated with their intake. CS has a favorable safety profile, which is important for elderly patients and those with comorbid diseases (cardioprotective effects). CS drugs can be administered per orally, intramuscularly, intra-articularly and in combination with different administration methods. Several clinical trials of CS (Chondrogard), including randomized, were conducted in Russia. The Russia Health Ministry approved the appointment of parenteral CS in clinical guidelines: Chronic pain in elderly and senile patients (2020), Falls in elderly and senile patients(2020), "Knee osteoarthritis" (2021), "Hip osteoarthritis" (2021).
Chronic migraine treatment: multidisciplinary approach. Case report
Authors: Golovacheva Veronika A. , Golovacheva Anzhelika A. , Parfenov Vladimir A.
Published: January 2022

We described clinical case of chronic migraine and such comorbid disorders as insomnia and panic disorder. The influence of anxiety, insomnia, painkillers overuse on the chronicity of migraine has been shown. Multidisciplinary program was made for treatment of patient with chronic migraine, insomnia and panic disorder. Multidisciplinary program included education, detoxification therapy, cognitive-behavioral therapy and pharmacotherapy. Patient's mistaken ideas about disorders was changed by using of cognitive-behavioral therapy. Also techniques of cognitive-behavioral therapy were needed for education of patient about effective skills to overcome pain, insomnia and anxiety. The transformation of migraine from chronic to episodic, improved sleep, improved emotional state and functional activity were noted after 3 months of treatment. Follow-up of the patient for 12 months showed long lasting positive effect of treatment for chronic migraine, insomnia and panic disorder.
Relationship of visceral obesity and coronary calcinosis in ischemic heart disease
Authors: Brel Natalia K. , Gruzdeva Olga V. , Kokov Alexander N. , Masenko Vladislava L. , Dyleva Yulia A. , Belik Ekaterina V. , Barbarash Olga L.
Published: January 2022

Aim. To assess the relationship between the prevalence of visceral obesity (VO) and the severity of coronary calcification (CC) in patients with verified coronary artery disease (CAD).
Materials and methods. 125 patients with CAD were examined. Assessment of the morphometric characteristics of visceral adipose tissue (VAT) and CC was perform using multislice computed tomography (MSCT). The calcium index (CI) of the coronary arteries (CA) was determine by the Agatston method. Statistical analysis was perform using Statistica 10.0.
Results. VO was detect in 82 (65.6%) patients with CAD. In the presence of VO, higher CC values were observed in the projection of the envelope (p=0.00014), right coronary (p=0.00002) arteries, total CI (p=0.0003), and the prevalence of massive CC. Correlation analysis showed the relationship between the area of VAT and the CC of all the studied localizations. According to the ROC analysis, VO is a significant predictor of massive CC (area under the ROC curve AUC 0.72, 95% CI 0.560.89), in contrast to body mass index BMI (AUC 0.56, 95% CI 0.310.82).
Conclusion. The index of the ratio of VAT to subcutaneous adipose tissue (VAT/SAT), but not BMI, had a direct correlation with CC. Morphology of VAT may be a significant diagnostic sign of massive CC in patients with CAD, as a factor affecting treatment and prognosis.
Complex assessment of esophageal acidification and motor function in patients with Barrett's esophagus on antisecretory therapy
Authors: Maev Igor V. , Barkalova Elena V. , Andreev Dmitry N. , Ovsepian Mariia A. , Movtaeva Petimat R. , Zayratyants Oleg V.
Published: January 2022

Aim. To determine predictors of insufficient effectiveness of proton pump inhibitors based on the parameters of 24-hours pH-impedance and features of motor function of the esophagus in patients with Barrett's esophagus. Materials and methods. 17 patients with histologically verified Barrett's esophagus undergoing acid-suppressive therapy were examined. All patients underwent 24-hours pH-impedance and high-resolution esophageal manometry. Results. According to daily pH-impedance, group 1 consisted of 11 patients with an adequate response to antisecretory therapy, group 2 6 patients with insufficient effectiveness of antisecretory therapy, 5 of whom had no clinical manifestations. The total number of reflux averaged 52 and 91, respectively, in groups 1 and 2. The average number of acid reflux in group 1 was 4.36, in group 2 40.5. The average number of non-acid reflux prevailed in patients of group 2, averaging 58, compared with group 1, where the average was 47. According to the results of high-resolution esophageal manometry, when assessing the structure and function of the esophageal-gastric junction, violations were detected in 6 out of 17 patients. Disorders of the motor function of the thoracic esophagus were detected in 10 out of 17 patients. The tone of the lower esophageal sphincter in group 1 patients was significantly higher in comparison with patients in group 2. Conclusion. A number of patients with Barrett's esophagus have insufficient effectiveness of antisecretory therapy, which may not manifest itself clinically and thereby increase the risk of progression. There was a tendency to more frequent motor disorders in the group with insufficient effectiveness of antisecretory therapy, as well as significantly lower tone of the lower esophageal sphincter, which may be a potential predictor of suboptimal effectiveness of antisecretory therapy.
The place of scales and questionnaires in assessing the disease’s severity and the long-term prophylaxis’s prescribing in patients with hereditary angioedema
Authors: Manto Irina A. , Latysheva Elena A. , Sorokina Leya E. , Latysheva Tatiana V.
Published: January 2022

Hereditary angioedema is a hereditary life-threatening disease characterized by recurrent angioedema of various strength and localization. To date, definite diseases severity criteria have not been developed. There are many different factors to consider not only the frequency of episodes, but also their duration, strength, influence on the patient's appearance, the severity of the pain syndrome. Disease related quality of life, the number of work disability days, and the patient's satisfaction with the prescribed treatment are important. In addition, there are no criteria for prescribing long-term prophylaxis, and no parameters for choosing a specific drug. The introduction of specific scales and questionnaires developed to assess such characteristics as disease activity, disease control, quality of life in patients with recurrent angioedema into clinical practice seems to be the best solution for both questions. The comprehensive understanding of the diseases severity in a particular patient can be carried out with the combined use of assessment tools.
The analysis of the availability of fixed-dose combinations in antiretroviral therapy for HIV infection in the Russian Federation
Authors: Pyadushkina Elena A. , Derkach Elena V.
Published: January 2022

Aim. To analyze the features of drugs provision for special groups of treatment-nave HIV-infected patients initiating antiretroviral treatment with fixed dose combination (FDC) for once-daily single-tablet regimen, in Russian healthcare setting. Materials and methods. We studied the regulatory legal documents governing the provision of antiretroviral drugs in Russia and analyzed the Russian Program of State Guarantees to determine the inclusion of the investigated FDCs in the lists of regional benefits, as well as regional and federal procurement of these drugs in 2020 and 2021. We compared costs of first line therapy for special groups using FDCs regimens per year in case of regional purchases or centralized purchases. Results. It was show that doravirin/tenofovir/lamivudine was the least expensive in 2020 and in 2021 among new FDCs form drugs. Worth 325.8 and 323.9 thousand rubles. per patient per year. Тhe most expensive was bictegravir/tenofovir alafenamide/emtricitabine (401.6 and 439.9 thousand rubles, respectively). In case of Ministry of Health centralized purchases, the costs of new FDCs (doravirin/tenofovir/lamivudine and bictegravir/tenofovir alafenamide/emtricitabine), included in Vital and Essential drug list (VEDL) in 2022, will amount to 151,2 and 191.4 thousand rubles respectively, which is 52.9% and 40.4% lower than the cost per course of rilpivirine/tenofovir/emtricitabine. Conclusion. The inclusion of new effective and economical FDCs the whole scheme in one tablet once-daily in VEDL, expands the possibilities of simplify and effective first-line therapy for special groups of HIV-infected patients, as well as reduce the financial burden on the Program of State Guarantees budget and increases treatment coverage. All of this corresponds to the goals of the State Strategy to Combat the Spread of HIV in Russian Federation.
POVERTY AND SOCIAL INEQUALITIES IN RUSSIA
Authors: Krokhicheva Galina , Lugantsev Anton
Published: January 2022

This article analyses the changes that have taken place in the perception of poverty and inequality in the public consciousness of our population. These changes reflect objective trends in the evolution of relevant phenomena in Russia up to the onset of the economic crisis. The dynamics of growing interest in relation to poverty and social inequalities, tied to the reason for their emergence, is considered
Factors Inducing Drainage Tube Complications After Hepatobiliary Surgery
Authors: Wang Xuanjun
Published: January 2022

Objective: To explore the main factors of drainage tube complications after hepatobiliary surgery. Methods: From November 2019 to October 2021, 103 patients with drainage tube complications after hepatobiliary surgery in Changshu No. 2 People’s Hospital were selected as subjects for this study; the factors of postoperative drainage tube complications were analyzed by retrospective analysis. Results: The complications of drainage tubes include cavity organ damage, sliding of drainage tube into the abdominal cavity, broken drainage tube, blocked drainage tube, bleeding in drainage tube, bleeding from the mouth of drainage tube, abdominal cavity infection caused by drainage tube, and intestinal obstruction caused by drainage tube compression; the number of cases were 9, 8, 12, 21, 18, 17, 8, and 10, accounting for 8.74%, 7.77%, 11.65%, 20.39%, 17.48%, 16.50%, 7.77%, and 9.70%, respectively; the causes of these complications include early and late removal of drainage tube, improper positioning, color of drainage fluid, drainage tube falling out or self-removal, and so on. Conclusion: After hepatobiliary surgery, although the complications caused by drainage tubes have certain relationship with the indwelling time and surgery, the most critical is related to postoperative nursing care; therefore, it is necessary to observe the condition of the drainage tube and draining fluid after surgery, including the color of the fluid, its flow rate, and whether the drainage tube leaks or falls out; after surgery, patients should be encouraged to cooperate with the medical staffs, and family members should be reminded to pay attention to the observation of patients and informed about matters needing attention, so as to reduce the incidence of drainage tube complications after hepatobiliary surgery.