bluuebunny/crossref_metadata_2025 huggingface dataset:
The Shift to the 5.0 Revolution: The Challenges of Public Education in Costa Rica
Authors: Atencio Gabriel Silva , Acuña Edwin Gerardo Acuña
Published: May 2024

Objective: The objective of this qualitative, exploratory, and descriptive study was to understand the causes and effects contributing to a specific phenomenon.   Theoretical Framework: The study is contextualized within the realm of virtual education and digital transformation, emphasizing the need for a more active and dynamic approach in state support for students.   Method: In-depth interviews and a bibliometric review were employed to identify key factors and comprehend the phenomenon under investigation.   Result: It was found that students demand more active and dynamic state support, with measurable objectives, in line with the online teaching model and digital transformation goals.   Discussion: It was concluded that the success of virtual education requires an agile, flexible, and dynamic teaching model that aligns with national objectives.   Research Implications: This study suggests the need for reforms in virtual education to align with national digital transformation goals. Additionally, it underscores the importance of a more dynamic and measurable approach in state support for students.   Originality/Value: The combination of qualitative methods and bibliometric review provides a unique perspective on the challenges and opportunities in virtual education, representing a significant contribution to both academia and educational policies.
Ukraina i pułapka Tukidydesa: Jak uniknąć konfliktu światowego?
Authors:   Uniwersytet Opolski, Korab‑Karpowicz W. Julian
Published: May 2024

The “Thucydides trap” is a term popularized by the political scientist Graham T. Allison to describe the danger which occurs when a rising power rivals an established one. The description of the Peloponnesian war, especially of its reasons, consequences and the debate between the realist and idealist perspectives provided in the Melian Dialogue are still relevant to analyze today’s armed conflicts, and partially the current war in Ukraine, which, because of the NATO involve- ment, can dangerously develops from a local to a global conflict, and the strategic competition between USA and China. An applications in this work of the comparative method allows to refer to such issues as, the reasons of war between superpowers, the need for professional diplomacy and a realistic calculation of forces. Additionally, the factors that are decive for a character of warlike are presented: fear, real benefits, rational calculation of forces, demoralization, ideology, community or conflict of interest, view from both sides, building cooperation rather than hostility. Each armed conflict for its rational justification should be analyzed by reference to these factors. While warning against war, it must be admitted that because of the Thucydides trap, there are usually no winners in a war between superpowers. We should consider this prudent historical lesson and the realist arguments, and stop the war in Ukraine, as soon as we can, rather than further escalate it.
Wojna rosyjsko-ukraińska w percepcji państw Bałkanów Zachodnich
Authors:   Uniwersytet Warszawski, Hermann Karolina
Published: May 2024

The outbreak of war in Ukraine in February 2022 has been met with a mixed reaction from the Western Balkan states. Residents of the region, remembering the break‑up of Yugoslavia and the bloody civil war in Bosnia and Herzegovina in the 1990s, perceive the Russian‑Ukrainian conflict unevenly. Each of the Western Balkan states, due to their own historical experiences and geopolitical circumstances, perceives, analyses and reports on the war in Ukraine in a slightly different way. Although all countries in the region aspire to membership of the European Union, not all have implemented sanctions against the Russian Federation. Western Balkan perspectives on Russia’s war against Ukraine presented in the article through a comparative analysis, enrich the European narrative and attempts to understand or evaluate the war.
Organizacja i działalność Polskiej Policji Generalnego Gubernatorstwa w okresie II wojny światowej
Authors:   WSPiA – Rzeszowska Szkoła Wyższa, Żurek Konrad
Published: May 2024

The General Government existed in the years 1939–1945 and occupied a part of contemporary Polish territory. The General Government was subordinated to the sovereignty of the Reich. The Law of the General Government was a system shaped by the decrees of the Reich Chancellor A. Hitler, ordinances and orders of the General Governor H. Frank and other senior officers of the General Government authorized by him, especially heads of departments in the Office, and then the Government of the General Government. In this work, the most attention was paid to the aspect of the organization and activity of the Polish Police, which in terms of organization and staffing was a continuation of the State Police. On her shoulders rested, among others the obligation to fully protect public safety and order on an ongoing basis. It should be noted, how- ever, that the Germans largely deprived the Polish Police of its national character, transforming it into a police formation of a municipal or municipal character. The activity of the Polish Police as a cohesive formation was approved by the emigration and underground authorities in the country. Both sides shared the view that the functioning of only the German police would be significantly more difficult for the society and, in addition, it would hinder an effective fight against the occupier. In a short period of time, many changes took place for the Polish Police, which are presented in this article. The aim of the work was to present the activities of the Pol- ish Police in the General Government during World War II and to present the most important legal changes that took place for this formation. The main research problem in this work was an attempt to answer the question : Did the Polish Police manage to effectively carry out the tasks imposed on it by the legislator in the period in question? In this study, the dogmatic and legal method was used, necessary to discuss the presented issues, and due to the time scope of the discussed issue, also the historical and legal method.
Bezpieczeństwo energetyczne UE i Ukrainy w obliczu agresji ze strony Rosji
Authors:   Charkowski Narodowy Uniwersytet Pedagogiczny im. G.S. Skovorody, Kashyrin Yevhenii , Narloch Piotr ,   Akademia Górniczo‑Hutnicza, Skrzyński Tomasz ,   Uniwersytet Komisji Edukacji Narodowej
Published: May 2024

The energy security of EU is one of the most important directives of the EU and Ukrainian policy. However, the fact that European politicians underestimated the hazards related to the scale of en- ergy resources imported from Russia and its geopolitical ambitions revealed the shortcomings of the European strategy. Following the Russian aggression in February 2022, the strategic EU method is to ensure the energy independence of the region and the energy security of all member states. This article is devoted to analysing the Russian invasion impact on the energy security of EU and the Ukraine. It analyses major ideas of EU energy policy reform in the face of the Russian invasion of the Ukraine and the perspectives of restoring energy security of European states. The selected systemic and structural‑functional analysis enabled not only to discuss the EU energy security aspects more broadly, but also to emphasize key problems in the short‑ and long‑term perspective.
Thawing Effects on the Quality of Animal and Plant-Based Sausage Patties
Authors:   Clemson University, Dawson Paul
Published: May 2024

Maintaining sausage analogue quality during thawing and storage is important for consumer satisfaction. Following new trends and prevalence of plant-based meats and a flexitarian diet, this experiment was conducted to evaluate the effects of thawing methods on meat and meat analogue quality.
Management of Pharyngocutaneous Fistula Post Total Laryngectomy during COVID-19 Pandemic using Type A Botulinum Toxin (Botox A)
Authors:   University Of Malaya, Ghauth Sakina
Published: May 2024

Pharyngocutaneous Fistula (PCF) is a well-known and devastating complication post total laryngectomy. With ongoing COVID-19 pandemic resulting in health resource constraints, non-surgical option with Botox A did wonder.
Planeación lingüística y contexto social
Authors: Tovar Lionel
Published: May 2024

Resumen
Los esquemas como facilitadores de la comprensión y aprendizaje de textos
Authors: López J. Gladys Stella
Published: May 2024

Resumen
Jerarquización de órdenes discursivos en un instrumento de procesamiento textual
Authors: Barrera Linares Luis
Published: May 2024

Resumen
Implicaciones pragmáticas de los titulares de un periódico antirracista francés
Authors: D. Erlich Frances
Published: May 2024

Resumen
Las preguntas para la discusión en los libros de texto
Authors: Tejada Harvey , Ossa E. Carlos E.
Published: May 2024

Resumen
Maximiliano Caicedo H., Diferenciación dialectal en el español hablado en Buenaventura (Reseña)
Authors: Vallés C. Lirca V.
Published: May 2024

Resumen
The ideological and artistic features of the travelogues about Turkey in the Russian parent state literature of the 1920s (based on Summer in Angora by E. Lanceray and Istanbul and Turkey by P. Pavlenko)
Authors: Romanova Kseniya Sergeevna , Ovcharenko Aleksei Yur'evich
Published: May 2024

The article discusses the travelogues of Turkey by E. Lanceray and P. Pavlenko. If, until 1917, the Russian literature had described Turkey from the ethnographical and geographic perspectives or had made it a part of modernist vision, in the 1920s, the authors wrote mainly about its political, social and cultural changes. The aim of the article is to analyze Turkey’s image in the parent state literature of the 1920s, close the lacuna in its Asian text and form a more complete understanding of the Russian literary process of that period. The article uses the descriptive, biographical and culture-historical methods of research. It concludes that so different writers as Lanceray and Pavlenko representing the unlike generations and artistic worlds and making different accents in their writings – on ethnography and the formation of a new statehood, respectively – are prone to interpret the revolutionary changes taking place in Turkey optimistically. Therefore, the Turkish motive and thematic vector should be viewed as a relevant stage of forming the ideology and aesthetics of a new artistic method, which is to be known as socialist realism subsequently.
Value-motivational sphere of students with different levels of self-esteem
Authors: Tolstykh Liliya Raisovna
Published: May 2024

The relevance of the study is due to the following factors: research is needed that would allow us to understand the origins of changes in values and motives, their psychological nature. Despite the fact that in psychological science there is a large number of studies studying the values, motives, and self-esteem of students, there are not enough studies devoted to the study of differences in the value-motivational sphere of students with different levels of self-esteem. The object of the research is the value-motivational sphere and self-assessment of the personality of students. The subject of the research is the peculiarities of the value-motivational sphere of students with different levels of self-esteem. Research hypothesis: there are differences in the indicators of the value-motivational sphere of students with different levels of self-esteem. Special attention is paid to the analysis of differences in the value-motivational sphere of students with different levels of self-esteem. Research methods: theoretical: analysis and generalization of theoretical sources on the research problem; empirical, methods of mathematical data processing H – Kraskel-Wallis criterion. Research methods: "Diagnosis of self-esteem" Dembo-Rubinstein; "Value questionnaire" Sh. Schwartz; "Diagnosis of components of the motivational structure of personality" V.K. Gerbachevsky. The main conclusions of the study are: the value of "Achievement" among students with an adequate level of self-esteem is higher than in groups of students with an underestimated and overestimated level of self-esteem. Students with a low level of self-esteem are less focused on achieving results, and poorly demonstrate social competence in terms of public standards. The value of "Conformity" and "Hedonism" among students with low self-esteem is higher than among students with adequate and overestimated self-esteem, i.e. students are focused on personal pleasure and comfort. The value of "Independence" is higher for students with an adequate level of self-esteem. The motive of "Avoiding failure" of students with low self-esteem is higher than of students with adequate and overestimated self-esteem. The motive of "Evaluation of achieved results" is higher among students with an adequate level of self-esteem than among students with an underestimated and overestimated level of self-esteem. The motive of "Evaluating one's potential" is lower for students with an underestimated level of self-esteem than for students with an adequate and overestimated level of self-esteem.
Leveraging Large Language Models for Tradespace Exploration
Authors: Apaza Gabriel , Selva Daniel
Published: May 2024

This paper proposes a method for leveraging large language models (LLMs) to improve the question-answering capabilities of artificial intelligence (AI) assistants for tradespace exploration. The method operates by querying an information space composed of fused data sources encompassing the tradespace exploration process and responding based on the gathered information. The information retrieval process is modeled as an internal dialog where an LLM-based dialog agent converses with a subquery answering agent. A case study is conducted on a next-generation soil moisture mission (SM-NG), and a generative AI assistant (named Daphne-G) is configured on it. The effect of the dialog agent and the choice of LLM are assessed by comparing the performance of three different system configurations on a validation question set. A second validation effort is conducted, comparing Daphne-G’s responses to those of a baseline template-based AI assistant, Daphne-VA. Results show that the dialog-based system is necessary for answering complex questions requiring multiple documents. Furthermore, results show that Daphne-G can correctly answer all the questions Daphne-VA can answer, while simultaneously being able to answer a greater number of questions than Daphne-VA. The results suggest that LLMs could significantly improve the outcomes of the tradespace exploration process, which may result in better and more cost-effective mission concepts being implemented.
Unsteady Aerodynamics in Model-Based Wind Estimation from Fixed-Wing Aircraft Motion
Authors: Halefom Mekonen H. , Hopwood Jeremy W. , Woolsey Craig A.
Published: May 2024

This paper examines the value of incorporating unsteady aerodynamics in a model-based wind estimator for a small, fixed-wing aircraft and presents results of an experimental implementation. An extended Kalman filter is designed for two motion models identified from flight data: one that includes unsteady effects and another that does not. An air data unit with wind vanes and a Kiel probe is used to reconstruct the local wind velocity for validation. Analysis of time histories of the wind estimates and the wind estimate error relative to the reconstructed wind velocity shows that the two model-based estimators perform equally well. The power spectral densities of the reconstructed wind and the estimated wind, computed using either estimator, follow Kolmogorov’s [Formula: see text] law.
Development of Real-Time Unmanned Aerial Vehicle Urban Object Detection System with Federated Learning
Authors: Lu You-Ru , Sun Dengfeng
Published: May 2024

In this paper, an urban object detection system via unmanned aerial vehicles (UAVs) is developed to collect real-time traffic information, which can be further utilized in many applications such as traffic monitoring and urban traffic management. The system includes an object detection algorithm, deep learning model training, and deployment on a real UAV. For the object detection algorithm, the Mobilenet-SSD model is applied owing to its lightweight and efficiency, which make it suitable for real-time applications on an onboard microprocessor. For model training, federated learning (FL) is used to protect privacy and increase efficiency with parallel computing. Last, the FL-trained object detection model is deployed on a real UAV for real-time performance testing. The experimental results show that the object detection algorithm can reach a speed of 18 frames per second with good detection performance, which shows the real-time computation ability of a resource-limited edge device and also validates the effectiveness of the developed system.
A Multifidelity Framework for Aerothermodynamic Modeling and Simulation of Destructive Atmospheric Entry
Authors: Morgado Fábio , Abhishek Peddakotla Sai , Graham Julie , Vasile Massimiliano , Fossati Marco
Published: May 2024

The aerothermodynamic environment surrounding bodies undergoing destructive atmospheric entry is characterized by multiple interacting shock waves generated by the presence of several fragments moving close to one another at high speed. Shock interaction and impingement produce highly localized surface loads, influencing the overall dynamics of the fragment, its temperature, and in turn its demise. To account for the relevant physics during the reentry process of fragmenting bodies, a multifidelity framework is presented that allows for selecting the most appropriate level of fidelity, between high-fidelity solutions or low-fidelity aerothermodynamic metamodels. A physics-informed approach is implemented to automatically choose between the two fidelity levels on the basis of the intersection of shock wave envelopes. The complete framework is validated on relevant test cases from the literature and its performance is demonstrated for destructive atmospheric reentry cases, such as the case of the Attitude Vernier Upper Module and the Automated Transfer Vehicle from the European Space Agency.
Anisotropic Mach Cone Aligned Mesh Adaptation for Low Boom Simulations
Authors: Ashby Chase P. , Lowe Brandon M. , Housman Jeffrey A. , Duensing Jared C.
Published: May 2024

An automated off-body Mach cone aligned structured curvilinear grid generation procedure is presented for near-field computational fluid dynamics simulations. This procedure combines output-based indicators and mesh redistribution to perform anisotropic mesh adaptation while maintaining Mach cone alignment. Automation is achieved through a novel direction-based adaptation indicator formulation. The adaptation procedure is demonstrated on the JAXA Wing Body geometry and X-59 C608 demonstrator models from the Second and Third AIAA Sonic Boom Prediction Workshops, respectively. It is demonstrated that anisotropic mesh adaptation may result in a greater than 50% reduction in the resource usage required to achieve the same level of accuracy as uniform and user-constructed Mach cone aligned grids for near-field pressure signatures, ground-level overpressure signatures, and loudness metrics.
Direct Numerical Simulation Database of High-Speed Flow over Parameterized Curved Walls
Authors: Nicholson Gary L. , Duan Lian , Bisek Nicholas J.
Published: May 2024

This study presents a direct numerical simulation (DNS) database of high-speed turbulent boundary layers (TBLs) subject to pressure gradients due to parametrically varied backward-facing and forward-facing wall curvatures, with an inflow Mach number of 4.9 and a friction Reynolds number of [Formula: see text] immediately before the onset of wall curvature. The Mach and Reynolds numbers are significantly higher than those reported in the literature for the DNS of pressure-gradient TBLs. The flow conditions and baseline wall geometries are representative of experiments in the high-speed blowdown wind tunnel at the National Aerothermochemistry Laboratory at Texas A&M University. The wall steepness of the baseline geometry for both the backward-facing and forward-facing walls was systematically varied to cause attached, incipiently separated, and fully separated flows. Precomputed flow statistics, including turbulent kinetic energy budgets, are available on the website of the Turbulence Modeling Resource of the NASA Langley Research Center, allowing other investigators to query any property of interest.
Mixing and Combustion of Methane-Oxygen Flame in a Coaxial Dual-Shear Jet Nozzle
Authors: Wang Kuanyu , Xie Dingjiang , Zhao Dan , Tang Yong , Shi Baolu
Published: May 2024

In this study, a coaxial dual-shear jet nozzle is designed to enhance mixing and establish stable methane–oxygen combustion. The characteristics of mixing and combustion of methane–oxygen flames are experimentally investigated in nonreacting and reacting cases by varying the outer-to-middle velocity ratio [Formula: see text] from 1.1 to 5.7. In the nonreacting cases, acetone–planar-laser-induced fluorescence technology is applied to experimentally study the mixing behavior near the nozzle exit. Since the coaxial dual-shear configuration generates a sandwich structure, a flow structure near the exit, including three potential cores and three mixing layers, is established. Two mixture fraction fields divided by a critical velocity ratio [Formula: see text] are observed, in which the stoichiometric contours have different appearances. Based on the mixing characteristics, a mixing model and a linear scaling relation were presented to predict the stoichiometric mixing length in both nonreacting and reacting flows. Besides, the coaxial dual-shear jets yield more compact flames in cases of [Formula: see text], while the conventional coaxial jets produce longer flames with yellow tips. This shows the improvement of the coaxial dual-shear nozzle in mixing and combustion efficiency due to the formation of two shear layers near the nozzle exit. Furthermore, the OH* distribution indicates that the coaxial dual-shear flames produce a lower thermal load on the nozzle, preventing the combustor from experiencing the hazards of ablation.
Heat Flux Prediction of Radiation Balance Wall by Deep Convolutional Neural Networks
Authors: Dai Gang , Zhao Wenwen , Yao Shaobo , Li WanShu , Chen Weifang
Published: May 2024

Aerodynamic thermal prediction plays a crucial role in the design of a hypersonic vehicle, particularly with regard to the thermal protection system. Traditional methods of aerodynamic thermal prediction encounter several primary challenges, including slow convergence rates, rigorous computational grid requirements, and the need to simplify by assuming isothermal wall conditions. In this research, we propose using the Convolutional Neural Network (CNN) Hybrid Feature (HF) model to facilitate rapid aerothermal predictions for both isothermal wall conditions with varying wall temperatures and radiation balance wall conditions. The CNN HF model is trained separately for isothermal wall conditions under identical inflow conditions as well as for diverse inflow conditions and radiation balance wall temperature scenarios. The model’s predictions are then compared to numerical simulation results. Our findings demonstrate that the CNN HF model efficiently provides rapid aerothermal predictions by leveraging macroscopic converged flowfield data. In the majority of cases, the model achieves a threefold enhancement in computational efficiency while maintaining predictive accuracy within a 5% range when compared to numerical simulation results. The application of the CNN HF approach in aerothermal prediction for different wall temperatures and radiation balance scenarios has significantly reduced the time required to obtain aerodynamic heating results.
MARKETS, REGIONS AND JOURNALISTIC QUALITY
Authors: Echeverría Martin , Larrosa-Fuentes Juan
Published: May 2024

ABSTRACT – The poor performance of the Mexican press is a frequent concern in the literature. However, this focus is on the capital, Mexico City. Thus, we comparatively measure performance between regions and physical and digital media, based on criteria of bias and mediated deliberation. We analyzed 281 news articles from 117 newspapers in 28 states about the 2021 federal elections. We found that performance is better in robust markets and worse in smaller ones, and it is more homogeneous in print media than in digital media. The latter seems to be independent of market factors, which could indicate clientelist relationships linked to the economic vulnerability of smaller markets.
RESUMO – A preocupação com o desempenho deficiente da imprensa mexicana é um tema recorrente na literatura, mas tem se concentrado principalmente nos veículos impressos da Cidade do México. Assim, medimos comparativamente o desempenho entre regiões e suportes físicos e digitais, com base em critérios de viés e mediação deliberada. Analisamos 281 notícias de 117 jornais em 28 estados sobre as eleições federais de 2021. Descobrimos que o desempenho é melhor nos mercados robustos e pior nos pequenos, sendo mais homogêneo na imprensa impressa do que na digital. Esta última parece ser independente de fatores de mercado, o que poderia indicar relações clientelistas ligadas à vulnerabilidade econômica dos mercados pequenos.
RESUMEN – La preocupación por el deficiente desempeño de la prensa en México ha sido un tema recurrente en la literatura, pero se ha centrado principalmente en los medios impresos de la Ciudad de México. Así, este estudio presenta un análisis comparativo del desempeño de los medios impresos y digitales, en diversas regiones y formatos, considerando sesgo partidista y deliberación mediada. Se examinaron 281 noticias de las elecciones federales de 2021 de 117 periódicos en 28 estados. Los resultados indican un mejor desempeño en mercados más grandes y una calidad de información más homogénea en medios impresos que digitales. Se sugiere la posibilidad de relaciones clientelares en medios digitales de mercados más pequeños, con una mayor vulnerabilidad económica.
Sanxingdui in the Historiography of the Republic of Korea
Authors: Nesterkina A. L.
Published: May 2024

Тhe purpose of this article is to analyze the degree of archaeological and scientific knowledge on the territory of the Republic of Korea of the site and culture of Sanxingdui, discovered in 1986 in the Sichuan province of the People’s Republic of China. The Sanxingdui site entered world historiography due to the finds of magnificent bronze objects – such as face masks, human statues and “sacred trees”. The sources of the work were 28 printed works published in the Republic of Korea, the authors or translators of which were South Korean specialists. As a result of the analysis of South Korean publications that used materials from the Sanxingdui site or culture, the following conclusions can be drawn. The site and culture of Sanxingdui did not go without deserved attention in South Korean historiography. The main types of publication of Sanxingdui materials are chapters in general works on the history and culture of ancient China, as well as articles on Chinese and East Asian mythology and linguistics. A whole series of research projects under the leadership of Professors Kim Hyunja and Kim Seonja is devoted to the reflection of mythological images in the Sanxingdui culture. Also in the Republic of Korea, two Masters thesis were defended in which materials from the Sanxingdui site were used to solve applied problems. The site and culture of Sanxingdui have left a clear mark on South Korean historiography, though not always original.
PROSPECTS FOR USING FOUR NEW MODIFICATIONS OF THE CLASSIC PEARSON TEST WHEN TESTING THE INDEPENDENCE HYPOTHESIS
Authors:   Lipetsk State Pedagogical P.Semenov-Tyan-Shansky University, Lipetsk, Russia, Zolotareva Т. А. ,   К.G. Razumovsky Moscow State University of Technologies and Management, Lipetsk, Russia
Published: May 2024

This article discusses the prospects of using new modifications of the classical Pearson criterion when testing the hypothesis of independence, which allows using three artificial neurons obtained by modifying the Pearson criterion to reduce the probability of errors. The use of five modified Pearson criteria makes it possible to reduce the probability of errors to 0.053. A linear extrapolation of the decrease in error probabilities with an increase in the number of statistical criteria used together is constructed.
VIRTUAL CLOUD LABORATORY ORGANIZATION FOR THE PROFESSIONAL COMPETENCIES DEVELOPMENT IN TRAINING FUTURE IT SPECIALISTS OF THE NETWORK AND SYSTEM ADMINISTRATION
Authors:   Tyumen State University, Tyumen, Russia, Shabalin A. M. , Zaharov A. A. ,   Tyumen State University, Tyumen, Russia, Kaliberda E. A. ,   Omsk State Technical University, Omsk, Russia, Kenzhalinova N. V. ,   Omsk State Technical University, Omsk, Russia
Published: May 2024

The article proves the importance of modern virtualization tools usage in professional education by modeling the cloud infrastructure of a corporate network for the student professional competencies development of the network and system administration. The use of the specially organized virtual cloud laboratory allows effectively developing not only theoretical, but also practical component in training future competitive IT specialists. It also helps to test technologies for ensuring reliable operation of a distributed, high-load web application in the private cloud service of a corporate computer network.
BOT DETECTION USING MOUSE MOVEMENTS
Authors:   Omsk State Transport University, Omsk, Russia, Afanaseva N. S. , Lozhnikov P. S. ,   Omsk State Technical University, Omsk, Russia
Published: May 2024

This article discusses the advantages of detecting bots using mouse dynamics. An analysis of existing methods for identifying bots was carried out. We consider publicly available datasets that can be usedto find bots using the features of mouse movement
MOLECULAR IDENTIFICATION AND GENOTYPING OF METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS (MRSA) IN DIFFERENT CLINICAL SAMPLES
Authors: Taher Fatma Shawkat Taher , Othman Hemin E.
Published: May 2024

Methicillin-resistant Staphylococcus aureus (MRSA) is a serious human pathogen that can spread in healthcare facilities and among the general public. This study was aimed to evaluate the prevalence and diversity of SCCmec types of this superbug among hospitalized patients. This study involved phenotypic identification and molecular confirmation of S. aureus based on the nuc gene, molecular detection of MRSA, SCCmec typing, and virulence factor profiling of MRSA clinical isolates obtained from hospitalized patients in Duhok province. Out of the 310 enrolled patients, 33 isolates (10.64%) were identified and confirmed as Staphylococcus aureus, of which 51.5% were identified as MRSA based on phenotypic and molecular targeting of the mecA gene. There were no discernible variations between the prevalence rates of this pathogen in different clinical sources, sexes, or age groups (p-values: 0.71, 0.39, and 0.15 respectively). The isolates had elevated rates of resistance to most antibiotic classes. They were classified as extensive drug-resistant (30.3%), multidrug-resistant (57.5%), and non-multidrug-resistant (12.1%). Additionally, SCCmec typing of MRSA by multiplex PCR identified three different SCCmec types and subtypes, including SCCmec type II (35.5%), followed by 17.64% of SCCmec type IV subtype d (IVd), and SCCmec type III (11.76%). However, 35.3% of the MRSA isolates were found to be non-typeable. Molecular profiling of major virulence factors and toxin genes revealed that 57.5% of the isolates were positive for the exfolitative toxin (ETA), 45.4% of the isolates carried TSST-1 (Toxic Shock Syndrome Toxin-1), the PVL (Panton-Valentine Leukocidin) cytotoxin was identified in 15% of the isolates, and 18.1% of the identified S. aureus isolates were positive for the ACME (arginine catabolic mobile element). The findings of the current investigation pointed out the circulating of highly virulent and extensively resistant MRSA strains among hospitalized patients, which may require active surveillance and better control policies
Evolution of a Strategy for the Unified, Asymmetric Total Syntheses of DMOA-Derived Spiromeroterpenoids
Authors: yang feng , Oladokun Amira , Porco, Jr John A.
Published: May 2024

DMOA-derived spiromeroterpenoids are a group of natural products with complex structures and varied biological activities. Recently, we reported the first enantioselective total synthesis of five spiromeroterpenoids based on a fragment coupling strategy. This full account describes details of a strategy evolution that culminated in successful syntheses of the targeted natural products. Although our alkylative dearomatization methodology was unable to deliver the desired spirocyclic product in our first-generation approach, our second-generation approach based on oxidative [3+2] cycloaddition produced the asnovolin H core along with several complex dimers. Challenges with the dearomatization approach finally led us to develop a third generation, non-dearomatization approach based on a fragment coupling strategy to construct the conserved, sterically hindered bis-neopentyl linkage of the spiromeroterpenoids through 1,2-addition. To enable scalable access of the natural products, a refined, multigram-scale synthesis of the coupling partners was developed. A series of stereoselective transformations was developed through judicious choice of reagents and conditions. Finally, modular spirocycle construction logic was demonstrated through the synthesis of a small library of spiromer-oterpenoid analogues.
Co3O4 (111) surfaces in contact with water: Molecular dynamics study of the surface chemistry and structure at room temperature
Authors: Kox Tim , Kenmoe Stephane
Published: May 2024

In this work, we have used ab initio molecular dynamics at room temperature to study the adsorption and dissociation of a thin water film on the Co3O4 (111) surfaces, considering the Co-rich and O-rich terminations known as the A-type and B-type surface terminations, respectively. We investigate the occupation of active sites, the hydrogen bond network at the interface and the structural response of the surfaces to water adsorption. On both terminations, water adsorbs via a partial dissociative mode. The contact layer is populated by molecular water as well as OH groups and surface OH resulting from proton transfer to the surface. The B-termination is more reactive, with a higher degree of dissociation in the contact layer with water (46%). On the B-terminated surface water barely adsorbs on the Co2+ sites and almost exclusively binds and dissociates on the Co3+ sites. The interaction with the surface consists mostly, of Co3+-Ow bonds and proton transfer exclusively to the 3-fold unsaturated surface Os1. Hydrogen bonds between water molecules in the aqueous film dominate the hydrogen bond network and no hydrogen bonds between water and the surface is observed. The A-terminated surface is less reactive. Water binds covalenlty on Co2+ sites, with a dissociation degree of 13% . Proton transfer occurs mostly on the 3-fold unsaturated surface oxygens Os1. Besides, short-lived surface OH arising from proton transfer to 3-fold unsaturated surface oxygens Os2 are observed. H-bonding to surface Os1 and Os2 constitute 12.7% and 19.8% of the H-bond network, respectively, and the largest contribution is found among the water molecules (67.4%). On both surfaces, the coordination number of the active sites drives the relaxations of the outermost atoms positions to the their bulk counterparts. The occupation of active sites on the B-termination could reach up to 3 adsorbates per Co3+ leading to a binding motif in which the Co is octahedrally coordinated and which was observed experimentally.
A Three-Pronged Computational Approach for Evaluating Density Based Semi Empirical Equations of Supercritical Extraction Process and Data
Authors: Srinidhi Srinidhi
Published: May 2024

Software programs for parameter estimation, phase visualization and predictive modeling of supercritical extraction process and data using algorithms is presented in this work. A contextually appropriate, iterative, ordinary least squares estimation and selection method is developed for estimating model coefficients of density based semi empirical model equations associated with this process and data. Visualization of the phase behaviors projected by the specific density based semiempirical model equation(s) is also performed iteratively by plotting three-dimensional surfaces involving the state variables and solute solubility mole fraction. Predictive modeling of input empirical data has been implemented using three supervised machine learning algorithms (Multilayer perceptron, K-nearest neighbors and support vector machine). Hyperparameter optimization of the machine learning algorithms is performed prior to prediction. Detailed analysis of the prediction is conducted by using standard scoring metrics and descriptive charts. Theoretical inference and discrepancies regarding the predicted window of maximum solubility, modeling efficiency, vapor liquid equilibrium and phase behaviors projected by the model equations have been elucidated from the program outputs. In summary, these programs are first of its kind, accurate, reliable and simple computational tools for evaluating / designing density based semiempirical equation(s) of supercritical extraction process and associated data.
NGT: Generative AI with Synthesizability Guarantees Identifies Potent Inhibitors for a G-protein Associated Melanocortin Receptor in a Tera-scale vHTS Screen
Authors: de Oliveira Saulo , Pedawi Aryan , Kenyon Victor , van den Bedem Henry
Published: May 2024

Commercially available, synthesis-on-demand virtual libraries contain upwards of trillions of readily synthesizable compounds for drug discovery campaigns. These libraries are a critical resource for rapid cycles of in silico discovery, property optimization and in vitro validation. However, as these libraries continue to grow exponentially in size, traditional search strategies that scale linearly with the number of compounds encounter significant limitations. Here we present NeuralGenThesis (NGT), an ecient reinforcement learning approach to retrieving compounds from ultra-large libraries that satisfy a set of user-specified constraints. Our method first trains a generative model over a virtual library and subsequently trains a normalizing flow to learn a distribution over latent space that decodes constraint-satisfying compounds. NGT allows multiple constraints without dictating how molecular properties are calculated, enabling versatile searches within virtual libraries. When NGT learned a policy reporting on compound bioactivity for the melanocortin-2 receptor (MC2R) it identified potent and selective inhibitors in a three trillion compound library. NGT o↵ers a powerful and scalable solution for navigating ultra-large virtual libraries, accelerating drug discovery e↵orts.
Single vs. Blended Electrolyte Additives: Impact of a Sulfur-Based Electrolyte Additive on Electrode Cross-talk and Electrochemical Performance of LiNiO2||Graphite Cells
Authors: Wölke Christian , Benayad Anass , Lai Thanh-Loan , Hanke Felix , Baraldi Giorgio , Echeverría María , Esen Ekin , Ayerbe Elixabete , Neale Alex , Everitt Jacqui , Hardwick Laurence , Yan Peng , Poterała Marcin , Wieczorek Władysław , Winter Martin , Cekic-Laskovic Isidora
Published: May 2024

Lithium nickel oxide (LNO) is an attractive positive electrode active material for lithium ion batteries (LIBs) due to its high reversible specific capacity and absence of cobalt. Nevertheless, it is prone to structural instabilities that lead to rapid capacity fading, safety concerns and shows in average a lower voltage than mixtures with cobalt, limiting its applicability to date. Herein we introduce the sulfur-based electrolyte additive, benzo[d][1,3,2]dioxathiole 2,2-dioxide (DTDPh), to stabilize the LNO electrode and study its effects on interphase compositions by means of complementary electrochemical and spectroscopic techniques. Obtained results demonstrate an improved galvanostatic cycling performance in terms of cycle life and achievable specific discharge capacity that significantly outperform the common film-forming additive vinylene carbonate (VC). The cycle life was increased from 102 to 147 cycles compared to the baseline electrolyte and the accumulated discharge energy until end of life was increased by 45%. This study furthermore provides strong evidence of a significant cross-talk and negative interplay between DTDPh and VC when both are present in the electrolyte formulation. Mechanistic consideration based on density functional theory (DFT) calculations suggest the formation of mobile poly(VC) species, which is supported by the results of post mortem analysis of the resulting interphases.
Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods
Authors: Khanna Ajay , Shedge Sapana , Zuehlsdorff Tim , Isborn Christine
Published: May 2024

Accurately modeling absorption and fluorescence spectra for molecules in solution poses a challenge due to the need to incorporate both vibronic and environmental effects, as well as the necessity of accurate excited state electronic structure calculations. Nuclear ensemble approaches capture explicit environmental effects, Franck-Condon methods capture vibronic effects, and recently introduced ensemble-Franck-Condon approaches combine the advantages of both methods. In this study, we present and analyze simulated absorption and fluorescence spectra generated with combined ensemble-Franck-Condon approaches for three chromophore-solvent systems and compare them to standard ensemble and Franck-Condon spectra, as well as to experiment. Employing configurations obtained from ground and excited state ab initio molecular dynamics, three combined ensemble-Franck-Condon approaches are directly compared to each other to assess the accuracy and relative computational time. We find that the approach employing an average finite-temperature Franck-Condon lineshape generates spectra nearly identical to the direct summation of an ensemble of Franck-Condon spectra at one-fourth of the computational cost. We analyze how the spectral simulation method, as well as the level of electronic structure theory, affects spectral lineshapes and associated Stokes shifts for 7-nitrobenz-2-oxa-1,3-diazol-4-yl (NBD) and Nile Red in dimethyl sulfoxide (DMSO), and 7-methoxy coumarin-4-acetic acid (7MC) in methanol. For the first time, our studies showcase the capability of combined ensemble-Franck-Condon methods for both absorption and fluorescence spectroscopy and provide a powerful tool for simulating linear optical spectra.
Precise and accurate determination of the pKw of heavy water via a new protocol within the Blue Moon ensemble: comparison to light water and implications for ab initio simulations
Authors: Muñoz-Santiburcio Daniel
Published: May 2024

Water self-dissociation is one of the most studied reactions in aqueous medium, having received a special attention from the computational chemistry community. However, a precise and accurate in silico estimation of the pKw remained elusive for a long time, until very recent works finally reached this goal with a strong technical effort. In this work, I define a very accessible procedure within the Blue Moon ensemble approach that allows a precise determination of the pKw , correcting two effects present in the regular application of different constrained MD methods that caused a wrong description of the dissociated state. This approach, together with an extremely efficient ab initio setup within the Second-generation Car–Parrinello MD scheme, and a description of the electronic structure at the RPBE-D3 level, yields an estimation of the pKw of heavy water that is practically equal to the experimental value. The comparison of this result with the one in light water provides interesting conclusions, with important implications for the ab initio simulation of water.
Clinical efficacy of complex antioxidant therapy for pelvic varicose veins in women: A prospective non-randomized controlled study
Authors: Stupin Dmitry A. , Kolesnikova Lyubov I. , Semendyaev Andrey A. , Darenskaya Marina A. , Tukhieva Daria V. , Bystrova Ekaterina S. , Kuryshova Ksenia V. , Gus Aleksandr I.
Published: May 2024

Aim. To evaluate the clinical efficacy of complex antioxidant therapy (CAT) in the treatment of patients with pelvic varicose veins (PVV).
Materials and methods. Patients with PVV (n=150) were divided into groups 1 and 2 of 75 subjects; the groups were comparable. Treatment in both groups included standard therapy with one of the venotropic agents (60 days). Patients of group 1 additionally received CAT for 30 days (1 course), in total 3 courses with 2-month intervals.
Results. When assessing the parameters of the lipoperoxidation system (antioxidant protection) in group 1 during CAT combined with standard venotropic therapy, there was a statistically significant decrease in the levels of lipid hydroperoxides (p0.0001), diene conjugates (p=0.001), malonic dialdehyde (p0.0001), an increase in the levels of catalase (p0.0001), superoxide dismutase (p0.0001), glutathione peroxidase (p0.0001), glutathione reductase (p0.0001), glutathione-S-transferase (p=0.002) and the reduced glutathione content (p=0.032) compared to levels before treatment. The above group showed a decrease in the diameter of the pelvic varicose veins: internal iliac (p0.001), ovarian (p0.0001) and arcuate (p0.001), an increase in their blood flow velocity (p=0.003, 0.041, and 0.040, respectively), a decrease in the duration of retrograde flow to 0.3 cm. There was a decrease in pelvic pain (p0.0001), dysmenorrhea (p=0.024), dyspareunia (p=0.037), the frequency of irregular menstruation (p=0.031), an improvement in quality of life (p=0.047), pregnancy rate (p=0.013), the number of live births (p=0.004), and the duration of remission (p=0.047).
Conclusion. The use of a combination of antioxidants superoxide dismutase 250 mg 2 times a day, acetyl-glutathione at 100 mg 2 times a day, and astaxanthin 400 mg/day for 30 days in 3 courses with 2-month intervals combined with venotropic therapy can significantly improve the treatment outcomes of patients with PVV.
The concerted action of SEPT9 and EPLIN modulates the adhesion and migration of human fibroblasts
Authors: Hecht Matthias , Alber Nane , Marhoffer Pia , Johnsson Nils , Gronemeyer Thomas
Published: May 2024

Septins are cytoskeletal proteins that participate in cell adhesion, migration, and polarity establishment. The septin subunit SEPT9 directly interacts with the single LIM domain of epithelial protein lost in neoplasm (EPLIN), an actin-bundling protein. Using a human SEPT9 KO fibroblast cell line, we show that cell adhesion and migration are regulated by the interplay between both proteins. The low motility of SEPT9-depleted cells could be partly rescued by increased levels of EPLIN. The normal organization of actin-related filopodia and stress fibers was directly dependent on the expression level of SEPT9 and EPLIN. Increased levels of SEPT9 and EPLIN enhanced the size of focal adhesions in cell protrusions, correlating with stabilization of actin bundles. Conversely, decreased levels had the opposite effect. Our work thus establishes the interaction between SEPT9 and EPLIN as an important link between the septin and the actin cytoskeleton, influencing cell adhesion, motility, and migration.