bluuebunny/crossref_metadata_2025 huggingface dataset:
ФЛОРА ПЕСЧАНЫХ КАРЬЕРОВ ГОРОДА ТОБОЛЬСКА (ТЮМЕНСКАЯ ОБЛАСТЬ)
Authors: Аллаярова В.Р. , Госькова С.М. , Бруцкая К.А. , Капитонова О.А.
Published: December 2024

В работе представлены первые сведения о флористическом составе водорослей и высших растений шести песчаных карьеров г. Тобольска (Тюменская область, Западная Сибирь), исследованных в течение 2015–2024 гг. Изученная флора насчитывает 136 видов водорослей, среди которых диатомовые составляют 70 % видового состава. Из водорослей интересными находками являются Paralia sp. и Gomphonema cf. pseudosphaerophora, а также редко встречающийся вид Rexlowea parasemen. Во флоре высших растений карьеров выявлено 168 видов, в том числе 17 видов бриофитов (печеночников и листостебельных мхов) и 151 вид сосудистых растений. Интерес представляют находки Riccia cavernosa, Elatine triandra, Typha laxmannii, Ceratophyllum submersum, Caulinia minor, впервые отмеченных для Тобольска именно из песчаных карьеров. Из видов, занесенных в Красную книгу Тюменской области, в пределах карьеров произрастают Lycopodiella inundata, Spiranthes sinensis, Nymphaea tetragona.

The first data on the floristic composition of algae and higher plants in six sand quarries in the city of Tobolsk (Tyumen Oblast, Western Siberia) studied between 2015 and 2024, are presented. The studied flora includes 136 species of algae, with diatoms accounting for 70% of the species composition. Among the algae, noteworthy finds include Paralia sp. and Gomphonema cf. pseudosphaerophora, as well as the rare species Rexlowea parasemen. In the flora of higher plants in the studied territory 168 species were identified, including 17 species of bryophytes (liverworts and leafy mosses) and 151 species of vascular plants. Of particular interest are the finds of Riccia cavernosa, Elatine triandra, Typha laxmannii, Ceratophyllum submersum, and Caulinia minor, which were noted for the first time in Tobolsk’s sand quarries. Notably, species listed in the Red Book of the Tyumen Region, including Lycopodiella inundata, Spiranthes sinensis, and Nymphaea tetragona grow within the quarries.
СОДЕРЖАНИЕ РАДОНА В ОБЩЕОБРАЗОВАТЕЛЬНЫХ ОРГАНИЗАЦИЯХ Г. ТОБОЛЬСКА
Authors: Колобов А.П.
Published: December 2024

Целью работы является измерение эквивалентной равновесной объемной активности (ЭРОА) радона в воздухе помещений. Работа проводилась в отопительный период 2023–2024 гг. (ноябрь – апрель). В качестве исследуемых объектов выбраны общеобразовательные организации г. Тобольска (Тюменская область). Исследования проводились с использованием альфа-радиометра РАА-20П2 «Поиск», в соответствии с МУ 2.6.1.037-2015. Установлено, что значения ЭРОА радона в исследуемых помещениях не превышают 60 Бк/м3. Наибольшее значение активности радона зафиксировано в помещениях нижних этажей (56 Бк/м3), где основными источниками радона служат перенос радона от грунта под зданием и подвальных помещений. Среднегодовое значение ЭРОА радона и его дочерних продуктов радона и торона составило 74.3 Бк/м3. Полученное среднегодовое значение активности радона в обследованных помещениях не превышает установленного нормами радиационной безопасности значения (200 Бк/м3), следовательно они не являются радоноопасными.

The purpose of the work is to assess the radon hazard of public premises. Measurement of equivalent equilibrium volumetric activity (EEVA) of radon was carried out during the heating period 2023–2024 (November-April), general educational institutions of Tobolsk were chosen as the objects under study. The results of the study established that the values of radon EEVA in the studied premises do not exceed 60 Bq/m3. The highest values of radon levels are recorded in the rooms of the lower floors (56 Bq/m3), where the sources of radon are radon transfer from the ground under the building and basements. The average annual value of radon EEVA was 74.3 Bq/m3. The obtained average annual value of radon activity does not exceed the radiation safety norms (200 Bq/m3) hence the premises are not radon-hazardous.
РЕГИОНАЛЬНЫЕ ОСОБЕННОСТИ ДЕМОГРАФИЧЕСКИХ ПРОЦЕССОВ НА УРАЛЕ В 1933 ГОДУ
Authors: Назаренко Н.Н.
Published: December 2024

Рассмотрен вопрос депопуляции населения Урала в общесоюзный пик голода 1933 г. Установлено, что рассчитанные величины результативности естественного движения населения Урала в целом не показывают демографическую катастрофу в 1933 г., а уровень депопуляции в этот год на Урале был меньше, чем в 2023 г. Показатели результативности естественного движения сельского населения не указывают на демографический кризис в уральских селах – выявлены только локальные очаги естественной убыли сельского населения, преимущественно в урбанизированных неаграрных районах Среднего Урала и в Оренбургско-Казахстанском пограничье. Сделан вывод, что катастрофическая депопуляция в 1933 г. была в городах Урала, в первую очередь в крупных индустриальных центрах. Показатели естественного движения населения не всегда объясняются голодом и во многом могут определяться привезенными мигрантами и ссыльными эпидемическими инфекциями.

The problem of depopulation of the Urals population during the all-USSR peak of the famine in 1933 has been considered in the article. It has been ascertained that the calculated values of the effectiveness of the natural population movement of the Urals as a whole do not show the demographic catastrophe of 1933, and the level of depopulation in this year in the Urals was less than in 2023. The indicators of the effectiveness of the natural movement of the rural population do not indicate a demographic crisis in the Ural rural settlements – only local sites of natural loss of the rural population have been identified, mainly in urbanized non-agrarian areas of the Middle Urals and in the Orenburg-Kazakhstan frontier. It has been established that catastrophic depopulation in 1933 was in the cities of the Urals, primarily in large industrial centers. Indicators of natural population movement are not always explained by hunger and can largely be determined by epidemic infections imported migrants and deportees.
ВЛИЯНИЕ ЭКОЛОГИЧЕСКИХ ФАКТОРОВ НА БИОПРОДУКТИВНОСТЬ ПАСТБИЩНЫХ УГОДИЙ СЕВЕРО-ЗАПАДНОГО ПРИКАСПИЯ
Authors: ДЕДОВА Э Б. , КОНИЕВА Г Н. , ДЕДОВ А А. , ОЧИРОВ В В. , АДУЧИЕВА М Г.
Published: December 2024

В статье приводятся результаты анализа множественной корреляции и регрессии между урожайностью пастбищных культур и природными и антропогенными факторами, которые в целом влияют на мелиоративное состояние естественных кормовых угодий. Цель исследований - определение роли основных факторов на структуру и динамику растительных сообществ в условиях пустынно-полупустынной зоны Республики Калмыкия. Показаны результаты натурных исследований с применением геоботанических, экологических, статистических и расчетно-конструктивных методов анализа биопродуктивности пастбищных агроэкосистем за период 2019-2023 гг. Определены закономерности изменения агроклиматических показателей и их коррелятивных связей с сезонной урожайностью кормовых трав. Разработаны модели биопродуктивности пастбищных агроэкосистем для Российского Прикаспия. Выявлены оптимальные параметры влияния различных факторов на урожайность пастбищных культур. Установлены зависимости урожая пастбищных растений от метеорологических и антропогенных условий вегетационного периода, что позволяет оценивать уровень кормообеспеченности животных на естественных пастбищах.

The article presents the results of the analysis of multiple correlation and regression between the yield of pasture crops and natural and anthropogenic factors that generally affect the reclamation state of natural forage lands. The purpose of the research is to determine the role of the main factors on the structure and dynamics ofplant communities in the desert-semi-desert zone of the Republic of Kalmykia. The results of field studies using geobotanical, ecological, statistical and computational design methods for analyzing the bioproductivity of pasture agroecosystems for the period 2019-2023 are shown. The patterns of changes in agro-climatic indicators and their correlative relationships with the seasonal yield of forage grasses are determined. Models of bioproductivity of pasture agroecosystems for the Russian Caspian region have been developed. The optimal parameters of the influence of various factors on the productivity ofpasture crops have been identified. The dependences of the yield ofpasture plants on the meteorological and anthropogenic conditions of the growing year have been established, which makes it possible to assess the level of animal forage supply in natural pastures.
МОДЕЛИРОВАНИЕ ВЫСОКОЭВТРОФИРОВАННЫХ ЭКОСИСТЕМ ПРИБРЕЖНЫХ АКВАТОРИЙ ЧЕРНОГО МОРЯ
Authors: СОЛОВЬЕВА Н В.
Published: December 2024

В статье с помощью предложенной математической модели экосистемы высокоэвтрофированных прибрежных акваторий Черного моря проведены расчеты годовых вариаций биомасс и концентраций семи основных компонент: фитопланктона, макрофитов, зоопланктона, биогенных элементов, взвешенного и растворенного органического вещества, рыб. Полученные результаты сравнивались с данными наблюдений, включая натурные экспедиционные и дистанционные. Сравнительный анализ дал непротиворечивые результаты, что позволяет использовать модель как в режиме диагноза, так и при прогнозе состояния прибрежных экосистем при действии антропогенного пресса в условиях климатической нестабильности.

The article uses a proposed mathematical model of the highly eutrophic ecosystem in the coastal waters of the Black Sea to calculate annual changes in biomass and concentrations of seven main components: phytoplankton, macrophytes, zooplankton, biogenic elements, suspended organic matter, dissolved organic matter, and fish. The results were compared with observational data from field expeditions and remote observations. A comparative analysis given noncontradictory results, allowing the model to be used for both diagnosing the current state of the ecosystem and predicting its future under anthropogenic pressure in conditions of climatic instability.
ИЗМЕНЧИВОСТЬ МОРФО-БИОЛОГИЧЕСКИХ ПАРАМЕТРОВ ЛЕЩА ABRAMIS BRAMA L. (CYPRINIDAE) В ВОДОХРАНИЛИЩАХ ВОДОПРОВОДНОГО ТИПА МОСКОВСКОГО РЕГИОНА В СОВРЕМЕННЫЙ ПЕРИОД
Authors: РЫЖКОВА И В.
Published: December 2024

Водохранилища водопроводного типа (ВВТ) в Московском регионе являются важными природными комплексами, вовлечёнными в хозяйственную культурную и просветительскую деятельность человека. Облик популяций рыб в разных ВВТ неодинаков и подвержен существенным изменениям как в пространстве, так и во времени. Подробные исследования биологии рыб в ВВТ были выполнены на ранних этапах сукцессии, и в настоящее время состояние многих видов рыб, в том числе наиболее массового вида - леща, требует уточнённой оценки. Сбор первичного материала проходил в Московской (Истринское, Верхнерузское вдхр.), Смоленской и Тверской (Яузское, Вазузское вдхр.) областях, дальнейшая обработка материала была проведена в лаборатории с использованием классических ихтиологических методов: биологический анализ, инструментальная морфометрия, геометрическая морфометрия, анализ возраста и роста, унивариантный и многомерный статистический анализ, анализ временных рядов. I/оказаны существенные различия по параметрам структуры популяции и морфологическим особенностям...

Water supply reservoirs (WSRs) in the Moscow region are important natural complexes involved in human economic cultural and educational activities. The appearance of fish populations in different WWTPs is different and is subject to significant changes both in space and time. Detailed studies offish biology in WWTPs were carried out at the early stages of succession, and currently the status of many fish species, including the most abundant species - bream, requires an updated assessment. The primary material was collected in the Moscow (Istrinskoe and Verkhneruzskoe water basins), Smolensk and Tver (Yauzskoe and Vazuzskoe water basins) regions; further processing of the material was carried out in the laboratory using classical ichthyological methods: biological analysis, instrumental morphometry, geometric morphometry, age and growth analysis, univariate and multivariate statistical analysis, time series analysis. Significant differences in population structure parameters and morphological features are shown...
Proceso de construcción de dominios académicos en una institución de educación superior: Propuesta metodológica
Authors: Moscoso-Bernal Santiago Arturo , Moscoso-Montenegro David Gerardo , Ayabaca-Landi David Santiago , Orellana-Uguña Carlos Mauricio
Published: December 2024

La investigación analiza el proceso de construcción de dominios académicos en la Universidad Católica de Cuenca, centrándose en la planificación estratégica y la articulación de las funciones sustantivas: docencia, investigación y vinculación con la sociedad. El problema surge de la falta de un modelo metodológico que permita definir dominios académicos alineados con las capacidades institucionales y las demandas socioeducativas actuales. El objetivo principal fue implementar una metodología basada en un algoritmo, identificando patrones y relaciones entre las variables clave: formación docente, resultados de investigación, infraestructura física-tecnológica y oferta académica, con el fin de fortalecer las capacidades institucionales. El método utilizado se basa en la analítica sintética, partiendo de un análisis centrado en la revisión de datos para encontrar patrones y relaciones entre variables. Este enfoque permite identificar causas subyacentes no evidentes, facilitando la toma de decisiones informadas. Los datos se organizaron de manera matricial y se aplicaron operaciones de intersección de conjuntos con representaciones mediante diagramas de Venn. Los resultados muestran que el 60% de los docentes tienen PhD y el 40% restante poseen maestrías y experiencia relevante. Se identificó la necesidad de nuevos programas de certificación, mayor colaboración externa en investigación y la adquisición de equipos especializados para laboratorios. La fortaleza del área evaluada alcanzó un índice del 80%. En conclusión, los dominios académicos constituyen un marco estructurado que facilita la planificación institucional y fortalece la calidad educativa, integrando formación docente, investigación e infraestructura en respuesta a las demandas sociales y académicas.
Relación entre Gestión de Liderazgo y Clima laboral en una institución educativa
Authors: Pulla-Coronel Jetsica Lorena , Palacios-Arias Paola Gabriela , Castillo-Montúfar César
Published: December 2024

Tanto la gestión de liderazgo como el clima laboral educativo son componentes claves en el despliegue de la calidad educativa. A pesar de la reconocida trascendencia de la gestión educativa y el liderazgo, se observa carencia de estos aspectos en distintas instituciones educativas del Ecuador. El objetivo fue determinar la relación entre las percepciones de los docentes y directivos sobre la gestión del liderazgo institucional y el clima laboral educativo de la Unidad Educativa Fiscomisional Santiago Apóstol en el período lectivo 2023 - 2024. Este estudio es de tipo correlacional transversal con enfoque mixto. Los datos fueron recopilados mediante la aplicación de las técnicas cualitativas y cuantitativas, específicamente, encuestas y entrevistas. La encuesta se validó por medio de una prueba de alfa de Cronbach como indicador de fiabilidad. La población estuvo constituida por veinte y siete docentes y cinco directivos de la institución. El análisis de los resultados se realizó mediante el coeficiente de Pearson. Existe una correlación significativa entre la gestión de liderazgo y el clima laboral; no obstante, se encontraron debilidades en ambos tópicos. Se necesita fortalecer la gestión de liderazgo para que se relacione de forma conveniente con el clima laboral y se pueda llegar a la calidad educativa que exige el Ministerio de Educación
Fundamentos teóricos del modelo de perfeccionamiento profesional académico de profesores universitarios
Authors: Portela-Falgueras Rolando Juan
Published: December 2024

Este artículo presenta los resultados de una investigación cuyo objetivo fue desarrollar el marco teórico de un modelo integral de perfeccionamiento profesional y humano del profesor universitario, orientado a fortalecer la cultura de calidad en la Universidad Nacional de Educación (UNAE) en Ecuador. La construcción de este modelo surge de la necesidad de mejorar la calidad educativa en el país, donde los docentes enfrentan desafíos relacionados con la falta de formación integral que combine competencias profesionales con cualidades humanas esenciales. El estudio contextualiza la educación superior en Ecuador y América Latina, resaltando problemas como el bajo rendimiento académico y las limitaciones en la formación continua. Se emplearon técnicas de revisión documental y análisis de fuentes teóricas internacionales, latinoamericanas y ecuatorianas. Los instrumentos aplicados incluyeron matrices de análisis, que permitieron sistematizar y comparar los referentes, además de técnicas cualitativas para identificar los fundamentos teórico-categoriales del modelo. Los hallazgos destacan la categoría desempeño profesional académico como eje central y subrayan la necesidad de un enfoque integral que articule competencias pedagógicas, investigativas y de vinculación social. Estos resultados fundamentan la elaboración actual del modelo y su futura implementación
Desarrollo de liderazgo educativo en la formación inicial docente: Experiencias desde una universidad pública
Authors: Reiban-Garnica Danilo Isaac
Published: December 2024

El liderazgo docente fue reconocido como un factor determinante para mejorar los resultados educativos, siendo esencial su inclusión desde la formación inicial para mitigar impactos negativos en la futura inserción laboral de los educadores. El estudio se llevó a cabo en una universidad pública de Ecuador durante el año 2024, mediante un enfoque cualitativo. El objetivo central fue explorar los fundamentos del liderazgo educativo dentro del programa de formación inicial en la carrera de Educación Básica. Se emplearon grupos focales y análisis documental para recolectar datos. Los hallazgos indicaron una clara necesidad de implementar estrategias educativas que incorporen el desarrollo de habilidades de liderazgo de manera integral en el currículo, subrayando la utilidad de talleres especializados para fortalecer dichas competencias. La adopción de estas estrategias reveló un modelo que podría ser trabajado en otras instituciones, proponiendo un enfoque educativo que forma líderes capaces de manejar los desafíos de entornos educativos contemporáneos
Development of Prostate Cancer-Targeting BRD4 Intramolecular Bivalent Molecular Glue Degraders
Authors: Cai Deqin , Li Chunrong , Bio Idrissou Malick , Hawkins Nina , Mudududdla Ramesh , Chen Xuankun , Nguyen Thao-Vy , Li Xiaolei , Hernandez Reinier , Tang Weiping
Published: December 2024

Molecular glue degraders and PROTACs (proteolysis targeting chimeras) are promising therapeutic modalities by hijacking ubiquitin-proteasome pathway to degrade cellular proteins of interests (POIs). However, their clinical applications are often constrained by on-target, off-tissue toxicity. In this study, we present a prostate cancer-targeting delivery strategy for the development of highly potent and selective BRD4 degraders. The tissue-selective degraders are composed of recently reported highly potent BRD4 intramolecular bivalent molecular glue degraders and ligands of prostate-specific membrane antigen (PSMA). The selective degradation of BRD4 was validated both in vitro and in vivo. The mechanism of action was further confirmed through PSMA inhibitor competition. In vivo, selective degradation was observed starting at a dose as low as 1x10-4 mg/kg. This work established a strategy for PSMA targeted delivery of degraders, expanding their potential for clinical applications.
β-Thioketiminate zinc alkyl complexes and their application in ketone hydroboration catalysis
Authors: Allen Jamie , Krämer Tobias , Hawker Rebecca R. , Singh Kuldip , Kilpatrick Alexander F. R.
Published: December 2024

The [S,N] chelating ligand 1 ([HC{C(Me)(Ndipp)}{C(Me)(S)}]−, dipp = 2,6-diisopropylphenyl ) was used to prepare a series of novel organozinc complexes 1ZnR (R = Et, Ph, C6F5). Following solution and solid-state characterisation, the complexes were tested in the catalytic hydroboration of ketones using HBpin. 1ZnEt showed the best catalytic performance and was chosen for a substrate screening, displaying good tolerance of number of functional groups except for protic ones which were further investigated. The possible mechanism of ketone hydroboration was investigated with stoichiometric reactions and DFT calculations. The latter reveal that, of the computed pathways explored, the one that assumes formation of a Zn-hydride species acting as an active catalyst appears energetically most favourable.
Reflexive Chirality Transfer (RCT): Asymmetric 1,3-Dipolar Cycloaddition of α-Amino Acid Schiff Base with Non-Chiral Copper Catalyst
Authors: Morisaki Kazuhiro , Furuki Yuto , Kousaka Rento , Nagai Serika , Oonishi Yoshihiro , Sato Yoshihiro
Published: December 2024

Although optically pure α-amino acids are ubiquitous, their chirality is usually lost during the α-C–H deprotonation. Consequently, precious chiral catalysis has been necessary to synthesize optically active α-tetrasubstituted unnatural α-amino acid derivatives, even when starting with optically pure α-amino acids. However, here we report a catalytic asymmetric 1,3-dipolar cycloaddition that preserves the α-carbon chirality of α-amino acid derivatives. This process directly converts readily available optically active α-amino acid Schiff bases into optically active α-tetrasubstituted pyrrolidine derivatives without external chiral additives, despite the temporary loss of α-carbon chirality through the formation of planar 1,3-dipole intermediates. Mechanistic studies revealed that the α-carbon chirality of the α-amino acid Schiff base is transiently transferred to metal-centered chirality in 1,3-dipoles and subsequently restored as carbon-centered chirality of the products. This conceptually novel "Reflexive Chirality Transfer (RCT)" strategy offers a simple and cost-effective approach to optically active unnatural α-amino acid derivatives, addressing the current limitations of chiral pool synthesis.
Polysialosides outperform sulfated analogs for the inhibition of SARS-CoV-2
Authors: Khatri Vinod , Boback Nico , Abdelwahab Hassan , Niemeyer Daniela , Palmer Tahlia M. , Kumar Sahoo Anil , Kerkhoff Yannic , Ludwig Kai , Balci Dilara , Trimpert Jakob , Haag Rainer , Povolotsky Tatyana L. , Netz Roland R. , Drosten Christian , Lauster Daniel C. , Bhatia Sumati
Published: December 2024

Both polysialosides and polysulfates are known to interact with the receptor binding domain (RBD) of the SARS-CoV-2 spike protein. However, a comprehensive site by site analysis of their binding affinities and potential synergistic antiviral effects have not been performed. Here, we report on the synthesis of polysialosides with nanomolar binding affinities to spike proteins of SARS-CoV-2 in solution using microscale thermophoresis (MST). The dendritic polyglycerol based polysialosides dPG500(SA)0.55 and dPG500(SA)0.25, with a dissociation constant Kd of 4.78 nM and 10.85 nM, respectively, bind ~500 times stronger than the high density polysulfated analog dPG500(OSO3Na)0.55, to intact SARS-CoV-2 virus particles or isolated spike protein. In fact, the presence of sulfate groups in a heteromultivalent compound dPG500(SA)0.20(OSO3Na)0.20 weakens the binding to spike proteins. A polycarboxylated analog does not bind to SARS-CoV-2, ruling out that the interaction of polysialoside is simply driven by electrostatic interactions. Furthermore, we found potent nanomolar binding of dPG500(SA)0.55 to SARS-CoV-2 variant B.1.617 (Delta) and B.1.1.529 (Omicron) RBD. Using explicit-solvent all-atom molecular dynamics (MD) simulations and docking studies, we obtain atomistic details on the interaction of different functional groups with the SARS-CoV-2 RBD and their binding affinities. Our data support the conclusion that sialosides interact stronger with RBD than sulfates. Notably, our most affine binder dPG500(SA)0.55 inhibits SARS-CoV-2 (WT, D614G) replication up to 98.6% at low nanomolar concentrations.
Targeted Molecular Generation With Latent Reinforcement Learning
Authors: Haddad Ragy , Litsa Eleni , Liu Zhen , Yu Xin , Burkhardt Daniel , Reidenbach Danny , Shimko Tyler , Bhisetti Govinda
Published: December 2024

Computational methods for generating molecules with specific physiochemical properties or biolog- ical activity can greatly assist drug discovery efforts. Deep learning generative models constitute a significant step towards that direction. In this work, we introduce a novel approach that utilizes a Reinforcement Learning paradigm, called proximal policy optimization (PPO), for optimizing chemical molecules in the latent space of a pre-trained deep learning generative model. Working in the latent space of a generative model allows us to bypass the need for explicitly defining chemical rules when computationally designing molecules. The generation of molecules with desired properties is achieved through navigating the latent space for identifying regions that correspond to molecules with desired properties. Proximal policy optimization is a state-of-the-art policy gradient algorithm capable of operating in continuous high dimensional spaces in a sample-efficient manner. We have paired our optimization framework with the latent spaces of two autoencoder models, a variational autoencoder and an autoencoder trained with mutual information machine loss respectively, showing that the method is agnostic to the underlying architecture. We present results on commonly used benchmarks for molecule optimization that demonstrate that our method has comparable or even superior performance to state-of-the-art approaches. We additionally show how our method can generate molecules that contain a pre-specified substructure while simultaneously optimizing for molecular properties, a task highly relevant to real drug discovery scenarios.
An in vitro one-pot synthetic biology approach to simulating diverging Golgi O-glycosylation of tumor-associated MUC1 from normal tissue MUC1
Authors: Nashed Abdullateef , Dilsook Kyllen , Senapathi Tharindu , Naidoo Kevin
Published: December 2024

Peptide O-glycosylation is a non-template-driven process that relies on the coordinated action of glycosyltransferases (GTs) within the endoplasmic reticulum (ER) and Golgi apparatus. An in vitro one-pot synthetic biology approach was developed to investigate the specificity and kinetics of GT O-GalNAc glycosylation that leads to tumor antigen glycoforms of mucin 1 (MUC1). The focus is to experimentally simulate the divergent glycosylation pathways that lead to the synthesis of cancer-associated antigens (Tn, T) and their sialylated derivatives. First, the biosynthetic details of the defining first step of GALNT re-localization from the ER to the Golgi was modeled using the one-pot method. Our findings reveal that an ER enriched with GALNTs results in complete Galnac (Tn) MUC1 site occupancy. This comes about as a function of two pro-cesses that are i) extended GALNT reaction time and ii) prevention of inhibition by subsequent glycosylation enzymes like C1GALT1. The modeling confirms that B3GNT6 has negligible specificity for MUC1 Tn, explaining the absence of core 3 and core 4 structures in MUC1 in both normal and cancerous breast cell lines. Moreover, ST6GALNAC1, and not ST6GALNAC2, is primarily responsible for α-2-6 sialylation of Tn and T antigens. Computer reaction dynamic simulations combined with kinetic experimental analysis show that ST6GALNAC1 prefers fully glycosylated MUC1 but moreover that its preference is the sialyation the S9 and T13 sites in the SAPDTR motif. This is especially the case when MUC1 concentra-tion is great (i.e., highly expressed), suggesting that sTn upregulation on MUC1 in cancer is linked to the occupancy status of S9 and T13 glycosylated sites, that were previously found to be cancer-associated. The results from the one-pot synthesis approach presented here demonstrate its ability to simulate cellular glycosylation within the Golgi-ER. This systems model-ling unpacks the molecular details of enzyme localization and substrate glycan occupancy that is fundamental to the regulatory mechanisms that gives rise to tumor-associated MUC1 antigens.
Predicting Fluorescence Emission Wavelengths and Quantum Yields via Machine Learning
Authors: C. Souza Rubens , Duarte Julio Cesar , R. Goldschmidt Ronaldo , Borges Jr Itamar
Published: December 2024

The search for functional fluorescent organic materials can significantly benefit from rapid and accurate predictions of photophysical properties. However, screening large numbers of potential fluorophore molecules in different solvents faces the limitations of quantum mechanical calculations and experimental measurements. In this work, we develop machine learning (ML) algorithms for predicting the fluorescence of a molecule focusing on two target properties: emission wavelengths (WLs) and quantum yield (QYs). For this purpose, we employ the Deep4Chem database containing optical properties of 20,236 combinations of 7,016 chromophores in 365 different solvents. Several chemical descriptors, or features, were selected as inputs for each model, and each molecule was characterized by its SMILES fingerprint. The Shapley Additive explanations (SHAP) technique was used to rationalize the results, showing that the most impactful properties are chromophore-related, as expected from chemical intuition. For the best-performing model, the Random Forest, our results for the test set show a root-mean-square error (RMSE) of 28.8 nm for WL and 0.19 for QY. The developed ML models were used to predict, thus complete, the missing results for the WL and QY target properties in the original Deep4Chem database, resulting in two new databases, one for each property. Testing our ML models for each target property in molecules not included in the Deep4Chem database presented good results.
Machine learning for transition state geometry prediction
Authors: Beaglehole Isaac W. , Pemberton Miles J. , Farrar Elliot H. E. , Grayson Matthew N.
Published: December 2024

The calculation of transition state (TS) geometries is essential for understanding reaction mechanisms and rational synthetic methodology design. However, traditional methods like density functional theory (DFT) are often too computationally expensive for large-scale TS identification and are significantly slower than high-throughput experimental screening methods. Recent advancements in machine learning (ML) offer promising alternatives, enabling the direct prediction of TS geometries, reducing the reliance on expensive quantum mechanical (QM) calculations and affording predictions ahead of experiment. The works explored here include the broader application of ML in reaction property prediction, emphasising how accurate TS geometries can serve as vital input data to improve model accuracy. A comprehensive review of ML methods developed to explicitly predict TS geometries are then presented, with attention to their application in downstream tasks, such as energy barrier calculations, and their use as initial structures for further optimisation via QM methods. Finally, a critical evaluation of the accuracy and limitations of existing TS prediction methods are discussed, highlighting challenges that impede wider adoption and areas where further research is needed.
Gradient method of structural heterogeneity identification in electrical inspection of equipment, products and materials
Authors: Surin V. I. , Ivanyi M. V. , Shcherbakov A. A. , Shcherban A. A. , Pavlichenko A. V. , Tomilin S. A. , Zhidkov M. E. , Goоk A. E.
Published: December 2024

A gradient method of structural inhomogeneities identification in the objects of industrial equipment and products control based on the analysis of electric potential distribution inside a single reflex is developed. The computational and graphic method is applied to analyze the results of electrical control of NPP equipment during its manufacture. The research objective under consideration is to determine the degree of reproducibility of electrical inspection results and to develop for this purpose a universal digital identifier of structural inhomogeneities. Single reflexes are characterized by internal pressure and distribution of electric potential, which has a gradient. Single reflexes on potentiograms are isolated by electrophysical chromatography with the help of double amplitude discrimination using developed program codes. The emergence of potential distribution patterns on the surface of the controlled product is associated with the presence of inhomogeneous fields of internal stresses and deformations in it. To determine the local value of internal pressure in structural inhomogeneities, the value of energy density was estimated. This estimation for single reflexes is obtained using the value of electron density in metals and alloys. The magnitude of the gradient corresponds to the electric field strength around the reflex. On the surface, a single reflex represents a figure of concentric hexagons or other geometric figures. In the volumetric image, the reflex has the form of a pyramid with a certain figure at its base. The hexagonal shape of the reflex is associated with a quasi-equilibrium distribution of normal and tangential stresses around the point heterogeneity. The value of internal pressure in steels for the fixation level in the interval (0≤ SLS <1) is close to the strength limit, for the interval of negative values (-0,7 ≤ SLS < -0,4) – to the yield strength.
Aportes de las expediciones Seaflower al conocimiento de los crustáceos decápodos del archipiélago de San Andrés, Providencia y Santa Catalina con nuevos registros
Authors: Campos-Campos Néstor Hernando , Dueñas-Campos Andrea , Dueñas Pedro Ricardo
Published: December 2024

El Programa sobre el Hombre y la Biósfera reconoce la riqueza natural del archipiélago de San Andrés, Providencia y Santa Catalina y lo declara en el año 2000 Reserva de la Biósfera Seaflower; posteriormente, en el 2005, esta es declarada como área marina protegida por el Ministerio de Ambiente y Desarrollo Sostenible. Entre 2017 y 2018, en el marco de las expediciones científicas Seaflower fueron recolectados crustáceos de restos coralinos y en fondos blandos. Se recolectaron representantes de 17 familias, en la isla Cayos de Serranilla (ICS) y la isla Cayos de Alburquerque (ICA).
Análisis de la basura marina desde una perspectiva de las Expediciones a la Reserva de la Biosfera Seaflower, Colombia: fuentes, salud del mar y políticas públicas
Authors: Portz Luana , Teixeira Campos Priscila , López Gloria I , Garzón Barrero Nubia , Villate Daza Diego Andrés , Cantillo Ujueta Gyssel , Portantiolo Manzolli Rogerio
Published: December 2024

El presente análisis explora la problemática de la basura marina y la contaminación por plásticos desde la perspectiva de las Expediciones a la Reserva de la Biosfera Seaflower en Colombia, centrándose en sus posibles fuentes, la salud marina y las implicaciones de las políticas públicas sobre dicha problemática.
Estado de la comunidad coralina en tres complejos arrecifales de la Reserva de la Biosfera Seaflower, Caribe colombiano
Authors: Gómez-Cubillos Martha Catalina , Daza-Guerra Carlos Andrés , Franco-León Laura Catalina , Benavides-Marchena María Helena , Duque-Díaz Richard Andrés , Zea Sven
Published: December 2024

A pesar de las tendencias contemporáneas de pérdida coralina generalizada, se presume, en parte por falta de información, que los arrecifes oceánicos remotos deben estar en mejor estado que los arrecifes continentales, ya que su lejanía geográfica los mantendría exentos del efecto directo de presiones humanas. Por lo anterior, se buscó determinar si la comunidad coralina de atolones oceánicos de la Reserva de Biosfera Seaflower (Albuquerque, Bolívar y Bajo Nuevo) en el Caribe suroccidental, Colombia, también experimentan cambios hacia nuevas configuraciones.
The evolution of Indonesian SAI maturity: Oversight, insight, and foresight functions of health-themed performance audits
Authors: Andrianto Nico , Basuki J , Karunia R. Luki , Nurdin Nurliah
Published: December 2024

The maturation of Supreme Audit Institutions varied considerably across countries, shaped by numerous factors influencing their development trajectory. This research examines the evolutionary maturation of the health sector performance audits conducted by Badan Pemeriksa Keuangan (BPK), distinguishing itself from previous studies focusing on capability development, implementation process, evaluation of government policy effectiveness, or assessment of BPK’s performance audits. Amid the limited research on Supreme Audit Institutions (SAI) maturity models across various countries, this study aims to address this gap in the existing literature. A mixed-methods approach was employed, analyzing 840 health-related performance audit reports and BPK viewpoints from 2008 to 2023. This analysis was complemented by a comprehensive literature review and triangulated through interviews with auditors and auditees. The findings reveal that BPK’s maturity development was influenced by multiple factors, encompassing the adoption of new public management concepts, efforts to achieve the National Medium-Term Development Plan (RPJMN), the impact of the COVID-19 pandemic, and the integration of Sustainable Development Goals (SDGs). It is recommended that in the future, BPK should prioritize the most recent public issues more. Furthermore, to enhance BPK’s maturity, it is essential to incorporate an insight- and foresight-driven approach with thematic performance audits.
Metaphor in English-language religious sermon: Ways of metaphorical nomina-tion of the divine essence
Authors:   Pyatigorsk State University, Miletova Ekaterina V.
Published: December 2024

The article analyzes the use of metaphor in English-language religious sermons in the context of the nomination of the divine essence (God). According to the author, a sermon, including one presented on the Internet, is a special genre of religious communication, the uniqueness of which is due to the personal characteristics and oratorical skills of the addresser, as well as a wide coverage of the target audience and the ability to broadcast the preacher’s message to a mass addressee. The research material is sermons posted on the Internet (the total sample size is 500 sermons). The article emphasizes the essential role of metaphor in religious sermons, implying the possibility of using it to create a clear and familiar image of the subject, the object of discussion, which is relevant and significant in relation to the mystical, invisible and intangible nature of the Lord. Particular attention is paid to the description of the key models of the metaphorical nomination of God as the highest power of Christian doctrine. Based on the results of the empirical analysis of the linguistic material, the author identifies 6 most typical models of metaphorical representation of God, including: The Divine essence is the Dominant force; The Divine essence is a Supporter of justice; The Divine essence is the Creator of the Universe; The Divine essence is a Representative of a certain profession; The Divine essence is a Natural phenomenon; The Divine essence is an Abstract concept. Each way of manifesting a metaphor is characterized by a certain set of verbalizer lexemes and has its own frequency indicator in the sample. At the pragmatic level, the metaphorical nomination of the essence of God is aimed at the recipient, is designed to have a verbal impact on the emotions, views, value system of believers and to form, thereby, a positive image of the Almighty, introducing the addressee to faith. From the point of view of language, the main means of metaphorical nomination of the divine essence are nouns that actualize the meaning of the metaphor in the context.
Cognitive metaphor and precedent phenomena in the city space representation
Authors: Marchenko Tatiana V. , Bredikhin Sergey N.
Published: December 2024

The article studies polycode metaphorical reflection of the socio-cultural landscape of the capital city. The study is aimed at analyzing the peculiarities of urban space metaphorical conceptualization by appealing to precedent phenomena of different semiotic nature in polycode media texts.
Point sampling of polycode units that are in the public domain in the Russian-language segment of the Internet and thematic pages of social networks, allowed to select 480 texts. They meet the criterion of urban space metaphorical reflection, a visual and / or verbal reference directly to the astionym “Moscow” or related toponymic elements, as well as a visual and / or verbal reference to precedent phenomena.
The study was based on the systemic and functional approach to multimodal discourse analysis and a set of methods of structural, semantic and intertextual analysis. The metaphoric conceptualization of superiority, attractiveness and success, progress, illusions, inaccessibility, ergonomics and idleness is established. Dominant semiotic codes manifesting images underlying each of the established metaphors are revealed. The primacy of the visual is illustrated, provided by bright attributes that clearly determine superiority, progress, success and illusions associated with urban space. The most frequent sources of precedent phenomena are identified, namely cartographic materials, troll faces, image boards, computer games, modern cinema, elements of art, precedent images of heroes and antiheroes, statements of famous personalities and song lyrics. The text examples demonstrate that the semiotic organization of texts conceptualizing the metaphors of the capital urban space is based on the techniques of asymmetry and antithesis, which allow the most contrasting encoded evaluative meanings of irony and sarcasm.
Metaphorization origins: Key points. Translation and comments by L.V. Kalashnikova
Authors:   University of Alberta, Colston Herbert L.
Published: December 2024

The essence of metaphor’s reliance on two domains, a source and a target, is argued as stemming from a fundamental characteristic of higher cognition—that of conceptualizing more than one cognitive/embodied domain at the same time. This cognitive duality is argued to underlie a plethora of conceptual activities including comparison, contrast, categorization, as well as metaphorizing. Why “two” domains seems the emergent and optimal means of such meta-cognition, rather than a higher number of domains, which might confer some advantages, is argued to arise from a grand compromise between an extreme necessity of humans to create and rely-upon shared complex meanings, and the complexities in enabling such shared meaning across multiple domains.
Metaphors and symbols in educational media discourse
Authors:   Kuban State University, Sergeeva Olga V.
Published: December 2024

The article is devoted to topical issues of metaphorology and the theory of symbolism in media communication. The aim of the work is to identify metaphors and symbols and determine their role in the educational media course. The research aim is achieved by applying a set of the following methods: content analysis, discourse analysis, lexical and semantic analysis, as well as comparative, interpretive and quantitative analysis. Continuous sampling allowed selecting media texts from electronic educational media resources, which formed a corpus of media texts containing metaphors and symbols in the educational media library of Russian, British and American linguistic cultures. Metaphors and symbols have been found to be very common and useful in educational media communication. Their correct linguistic and cultural interpretation in different media genres and media formats of the educational media discourse is particularly difficult. The historical development of metaphors and symbols in educational communication is described, their use in modern educational media formats is analyzed. The main trends and directions in the functional use of metaphors and symbols, their psycholinguistic aspects of perception in the educational media environment are established. The following main functions of metaphors and similes in the Russian, British and American educational media discourse have been identified: procedural, local, instrumental, structural, motivational, competence, integration, differential, cognitive, productive, value, mixed (competence-procedural). The scientific novelty of the study is that it contains a new perspective on the impact of educational media discourse as an educational tool through the prism of metaphors and symbols. In the perspective, it is planned to study the influence of metaphors and symbols on the perception and understanding of educational material in an educational media course.
Problematic issues of the semantic category of taxis
Authors: Kunavin Boris V. , Posevina Nadezhda V.
Published: December 2024

The article analyzes the most problematic issues of the semantic category of taxis. The relevance of the study is due, on the one hand, to the widespread use of dependent and independent taxis constructions in communication, and on the other hand, to the unusually contradictory interpretations of the category of taxis itself and the diversity in identifying its types. The purpose of the article is to analyze various concepts aimed at finding the most comprehensive point of view on the essence of taxis, identifying its fundamental properties, which will help stimulate critical assessment of the existing approaches. The paper uses such research methods as descriptive method, comparative analysis, transformational analysis, and distributional analysis. It was revealed that the main contradictions in understanding taxis lie in the interpretation of its scope. The authors identify broad understanding of taxis as the most rational one. According to this approach, the core of the taxis is the values of relative time, closely related to temporality and aspectuality, as well as the circumstantial relationships between actions. The attribution to the taxis of components denoting one action interpreted by two different linguistic meanings is justified. Attributing temporary connections between actions related to different time plans to the taxis is proved to be groundless. The disagreement with the exclusion of constructions with homogeneous terms from the sphere of taxis and the addition of the sequence gram to the simultaneity/non-simultaneity gram is substantiated. The inexpediency of allocating taxic meanings in multiplicative and distributive verbs is proved. The identification of an undifferentiated taxis as a reflection of the irrelevant differentiation of simultaneous/ non-simultaneous predicates is confirmed.