bluuebunny/crossref_metadata_2025 huggingface dataset:
Research on the Innovation Mode of Sports Management in Colleges and Universities under the Perspective of Sports Informatization
Authors: Yuan Yan
Published: April 2024

As the “smart sports” continue to heat up, some colleges and universities have launched the first practice in sports in terms of information technology and extensive data management. In this paper, we first constructed an innovative sports public service platform using information technology, created an intelligent management mode of sports in colleges and universities, and realized the synergistic governance of services and management of sports. Then, based on entropy weight-TOPSIS method, it constructed an evaluation model for the quality of intelligent sports management. It solved the implementation effect of college innovative sports from informationization management matching degree, safety management feedback and informationization sports teaching feedback. The results show that the average value of the feedback scores for college sports safety management is above 35 points. Students’ learning engagement and sports interest before and after the introduction of sports teaching management in colleges and universities showed significant differences at the 1% level. The research presented in this paper is conducive to deepening and expanding theoretical research on topics such as computerized sports management and campus sports, and promoting modernization and development of sports teaching and management.
Development Countermeasures for the Integration of Local Musical Cultural Elements into Piano Performance and Education under the Perspective of the Internet
Authors: Lu Yanyan , Yang Xiao
Published: April 2024

This paper summarizes the communication methods of local music culture elements in the Internet perspective, combines the feature extraction and melody recognition of local music culture elements with Internet technology, and analyzes the communication effects and WCI values of music publics in media communication. It briefly outlines integrating local music culture elements with piano performance education, models musical features and piano notes. It analyzes the development of piano performance and education from the perspectives of teachers and students using multi-dimensional evaluation rules. Taking the famous song “Two Fountains Reflecting the Moon” as the experimental material, we analyze the dissemination effect of the works of local music culture elements played by two instruments: erhu and piano. Compared with the other public numbers, the total number of likes of Folk Song China is the highest, which is 12,494 higher than that of the music research public number, and the music works containing local music culture elements are more resonant to the public. The mean value of the piano group is “2.67”, higher than that of the erhu group “2.13”, indicating that the piano version of local musical works is likelier to be liked on the Internet. This suggests that the piano version of local music works is more straightforward to spread in the Internet environment, and its influence is more significant.
Application and Prospect of Virtual Reality Technology in Dentistry in the Internet Era
Authors: Zhang Jia , Zhu Xuefen
Published: April 2024

The development of virtual reality technology promotes the progress of medicine and has a pivotal role in dentistry. This paper focuses on collision detection and force feedback haptic perception for oral virtual surgery. The study uses a combination of octree and AABB enclosing box for collision detection, and a force feedback computation method based on meshless SPH to construct a force feedback model after collision detection for oral virtual surgery. This paper’s octree AABB structure algorithm achieves the shortest time in collision detection experiments, with a 29.82% and 18.03% increase over the traditional AABB algorithm and binary tree structure, respectively. The accuracy of the feedback force in this paper has been improved by 2.18%, which is closer to the operation effect of actual clinical surgery. The model presented in this paper has specific feasibility and accuracy, and can be used for collision detection and force feedback sensing in oral virtual surgery.
Construction of Chinese Culture Teaching Resources for International Chinese Language Education Based on Knowledge Mapping
Authors: Zhou Manman
Published: April 2024

The transformative development of international Chinese language education has entered a new period, showing emerging development trends such as diversification, marketization, and digitalization. This study creates a unified classification system that links Chinese and English knowledge and complements each other based on the cross-language knowledge mapping of Chinese cultural knowledge. Additionally, a knowledge base for sharing cultural knowledge between Chinese and English is being constructed to provide strong support for information retrieval and machine translation. The data information is stored in plain text format for ontology and knowledge to make it easier to use and process teaching resources. The results show that in the teaching feedback, the average scores are all over 3, indicating that the teaching effect of the resource is positive overall, and the standard deviation values range from 0.1560 to 0.9812, indicating significant differences between different individuals. The above findings can be a valuable resource for constructing and implementing international Chinese language education network resources.
Research on Effective Strategies of “Curriculum Civics and Politics” in English Teaching in Higher Vocational Colleges in the Internet Era
Authors: Chen Ping , Hu Mengde
Published: April 2024

As educational reform deepens, the focus on Civics and Politics curriculum development within higher vocational colleges has intensified. This paper introduces an evaluation index for assessing the teaching effectiveness of English Civics and Politics courses, utilizing an optimized K-means clustering algorithm to delineate the instructional impact. Additionally, by applying the DEMATEL method, we investigate the critical factors influencing Civic and Political Teaching Effectiveness in English courses, delineating their interrelationships and formulating effective teaching strategies. The findings indicate a distribution of teaching effectiveness as follows: 27.67% excellent, 58.67% qualified, and 13.67% unqualified. Key indicators such as spiritual outlook (3.59), problem-driven teaching (3.34), and adherence to the syllabus (3.19) significantly influence Civics teaching efficacy. This research offers valuable insights for higher vocational colleges aiming to enhance their Civics and Politics instruction in English, providing a strategic foundation for pedagogical improvement.
The use of style migration network in textile and clothing art pattern design
Authors: Dai Zhaojue
Published: April 2024

Textile and clothing art patterns are the basis of clothing design, and modern clothing design is moving towards intelligent development. In this study, the VGG19 network is first used to construct a style migration model based on attention mechanisms to realize image style conversion for the intelligent generation of textile and clothing art. The keying algorithm is optimized using a convolutional network to segment textile and clothing art images and produce more transparent images. In using textile and clothing art patterns, the signal-to-noise ratio of the style migration model in this paper is between 9.39 and 25.53 dB, and the structural similarities are all above 0.7. The average score of its visual effect is 4.2, and the scores of each dimension of pattern generation and the scores of the five aspects of consumers are all above 4. The style migration model constructed in this paper has excellent performance in the use of textile and clothing art pattern design, which provides an effective way for the use of style migration network in the field of textile and clothing art patterns, and improves the efficiency of textile and clothing art pattern design and creation.
Acute and prolonged hip kinematic changes after three different Kinesio Taping® interventions: A randomized placebo-controlled trial
Authors: Kiseljak Dalibor
Published: April 2024

Study aim: This study aimed to compare the acute and prolonged effects of three different Kinesio Taping (KT) techniques (underactive/overactive muscle correction [UMC]/[OMC] and functional correction [FC]) on hip ROM in the sagittal plane and compare them to those of the placebo Kinesio Taping (PKT) application.

Materials and methods: The sample consisted of 56 young healthy participants of both genders who were randomly divided into four equal groups. Measurements were performed using Kinovea software for video analysis during the performance of an active straight leg raise and the modified Thomas test at three timepoints: before the intervention and 60 min and 48 h after the intervention.

Results: Mixed-model ANOVA revealed a statistically significant interaction between group and timepoint (F = 6.210; p < 0.001; ηp
2 = 0.285 for ipsilateral hip extension ROM; F = 2.064; p = 0.036; ηp
2 = 0.117 for contralateral hip flexion ROM). The results revealed acute and prolonged ROM changes after the application of three different KT techniques compared to those after the control procedure, but these changes were not significant.

Conclusions: These findings support the use of KT as a modality for enhancing ROM. In muscle techniques, the factor of the anchor placement direction, with the same percentage of Kinesio tape tension, generates different effects. These effects were greater after 48 h than immediately after application. In changing the segmental posture or joint alignment, FC proved to be more intense than the KT muscle techniques, with an immediate effect that persisted even after two days.
Comparación de uno y dos arietes hidráulicos en paralelo con suministro vertical-radial
Authors:   Universidad del Valle, Cali, Colombia, del Risco Moreno Efraín , Muelas-Hurtado Rubén D. ,   Universidad del Valle, Cali, Colombia; Instituto de Ciencias Físicas, Cuernavaca, Morelos, México, Acosta P. Esnel A. ,   Universidad del Valle, Cali, Colombia
Published: April 2024

Mediante datos experimentales se analiza y compara el comportamiento de uno y dos arietes hidráulicos en paralelo con y sin bajante (adición a la conducción de entrega), y suministro descendente vertical-radial. El estudio se hizo en un circuito hidráulico configurable para que esos dispositivos operen de una u otra forma a altura de entrega constante y altura de suministro variable. Con cada altura de suministro se midieron los caudales suministrados y bombeados por los arietes hidráulicos, y la presión en la tubería de impulsión ―cerca de cada ariete― en la cámara de aire y en la tubería de entrega. Esta información permitió comparar por primera vez el desempeño de arietes hidráulicos funcionando solos o en paralelo mediante el análisis de caudales, presiones, frecuencia del golpe y eficiencia de los dispositivos. Como las bombas radiales, los resultados indican que dos arietes hidráulicos en paralelo entregan más que uno, pero menos que la suma del caudal bombeado por cada uno con descarga independiente. En el rango de alturas de suministro ensayado, la frecuencia del golpe de ariete y el caudal bombeado crecen con la altura de suministro, como se reporta en otros estudios. No obstante, el resultado más destacado es el efecto del bajante, porque incrementa varias veces el caudal bombeado al aumentar la frecuencia del golpe de ariete. Esta investigación impulsa el desarrollo de un sistema de múltiples arietes hidráulicos con suministro común, y descargas en paralelo o individuales para bombear más que con los diseños actuales.
Efficiency of Citrus limon L. Ripe Peel Extract In The Control of Raoiella indica (HIRST, 1924) (Prostigmata: Tenuipalpidae)
Authors: Garcia Holtz Filipe , Salomão Leonardo Kirk de Oliveira Silva , Holtz Anderson Mathias , Marchiori Johnatan Jair de Paula , Piffer Ana Beatriz Mamedes , Aguiar Ronilda Lana , Assis Caio Henrique Binda de , Stein Gustavo Pazolini
Published: April 2024

Purpose: This study aimed to evaluate the acaricidal potential of the aqueous extract obtained from the ripe peels of Citrus limon on adults of Raoiella indica.
 
Theoretical Reference: R. indica is a phytophagous mite that primarily attacks plants of the Arecaceae family. As it is considered a relatively new pest in Brazil, there are few control methods available, with synthetic chemical control being the primary one.
 
Method: The ripe peels of C. limon were dried and ground into a fine powder, which was used to formulate extract concentrations of 0.00, 1.00, 1.64, 2.70, 4.44, 7.30, and 12.00%. The extracts were sprayed on 12 adult females of R. indica per experimental unit, with 7 repetitions for each concentration. Mortality was assessed at 24, 48, and 72 hours after spraying.
 
Results and Conclusion: The mortality of R. indica increased as the concentrations of the ripe peel extract of C. limon increased, reaching 88% for the highest concentration after 72 hours of application.
 
Research Implications: The aqueous extract of ripe peels of C. limon demonstrated acaricidal efficiency against R. indica under controlled conditions.
 
Originality/Value: This work adds value to the study of alternative methods of agricultural pest control, as a means of promoting more economically and ecologically sustainable management.
Harmony in Numbers: Unifying Management and Accounting For Financial Success
Authors: S. Siva Prakash C. , Sultana Aliya , Mehta Piyush , Kumar Heera S. , Defalla Basil Mahmod Ali , Divakaran Prakash , Dean Vinay Raj R.
Published: April 2024

Purpose: This research explores the interplay between accountancy, finance, and management, aiming to achieve financial success through integrated approaches, enhancing strategic decision-making, resource allocation, and organizational sustainability.
 
Theoretical Framework: This research integrates traditional accounting methodologies with modern management paradigms to explore the dynamic interplay between accountancy, finance, and management. Key theoretical perspectives include Agency Theory, Stakeholder Theory, Financial Economics, Management Theory, and Systems Theory.
 
Design/Methodology/Approach: This research uses a mixed-methods approach to explore the relationship between accountancy, finance, and management. It uses literature review, qualitative analysis, quantitative analysis, comparative analysis, framework development, and integration of qualitative and quantitative findings to provide a comprehensive understanding of the synergies between these areas for organizational success.
 
Findings: This research highlights the importance of integrating traditional accounting practices with modern management principles for comprehensive financial management. It emphasizes the transformative potential of integrating financial and managerial approaches for organizational success, strategic decision-making, and a resilient financial paradigm. This approach enhances transparency, accountability, and performance.
 
Implications: This research offers valuable insights for professionals, organizations, policymakers, and academia in understanding the synergies between accounting, finance, and management. It can improve decision-making, optimize resource allocation, and drive organizational performance. Policymakers can use the findings to develop policies promoting integrated financial management, while educational institutions can update curricula.
Late metastasis of a clear-cell renal cell carcinoma in the gallbladder as a possible cause of acute cholecystitis: a case report
Authors: Tuypens Julie , Van Zande Jaro , Van Den Heede Klaas , Van Slycke Sam
Published: April 2024

Background:

Gallbladder metastasis from renal cell carcinoma (RCC) is extremely rare.

Case Presentation:

We present a case of metastasis of clear cell carcinoma to the gallbladder, mimicking acute cholecystitis on clinical examination, in an 80-year-old man 24 years after radical nephrectomy. Ultrasound showed an image compatible with acute cholecystitis with sludge in the gallbladder. An elective cholecystectomy was performed with an uneventful postoperative course.

Histopathologic examination revealed a metastasis of clear-cell RCC.

The clinical presentation of acute cholecystitis can mask an RCC metastasis to the gallbladder, even several years after initial nephrectomy. This makes qualitative anatomopathological examination essential, especially with a neoplasia in the medical history. Gallbladder metastasis from RCC is not necessarily linked to a poor outcome. A cholecystectomy is recommended whenever possible.

Conclusion:

This case highlights the importance of considering metastatic disease in the differential diagnosis of gallbladder masses and acute cholecystitis, even in patients with a history of treated primary tumors.
Closed (St-Closed) Compressible Modules and Closed (St-Closed) Retractable Modules
Authors: Al Hakeem Mohammed Baqer Hashim , Al-Mothafar Nuhad S.
Published: April 2024

Let  be a commutative ring with 1 and  be a left unitary R-module. In this paper, we give a generalization for the notions of compressible (retractable) module. As well as, we study closed (St-closed) compressible and closed (St-closed) retractable. Furthermore, some of their advantages, properties, categorizations and instances have been given. Finally, we study the relation between them.
P-Polyform Modules
Authors: Baher Maria Mohammed , Ahmed Muna Abbas
Published: April 2024

An R-module M is called polyform if every essential submodule of M is rational. The main goal of this paper is to give a new class of modules named P-polyform modules. This class of modules are contained properly in the class of polyform modules. Several properties of this concept are introduced and compared with those which is known in the concept of polyform modules. Another characterization of the definition of P-polyform modules is given as an analogue to that in the concept of polyform modules. So we proved that a module M is P-polyform if and only if M)= 0, for each essential submodule N of M, which is pure in M, and a submodule K of M, with NÍKÍM. The relationships between this class of modules and some other related concepts are discussed such as monoform, QI-monoform, monoform, essentially quasi-Dedekind, essentially prime, purely quasi-Dedekind, ESQD and St-polyform modules. Furthermore, purely St-polyform is defined and its relationship with the P-polyform module is studied.
Synthesis, Identification and Biological Activity Study of Some New Spiro-Isatin Derivatives
Authors: Faisal Farah N. , Dawood Rafid S.
Published: April 2024

Spiro-isatin derivatives have been the subject of extensive research due to their diverse pharmacological properties and potential therapeutic applications. These molecules are characterized by a spirocyclic structure that includes an isatin moiety and one or more heterocyclic rings, resulting in a unique and versatile molecular architecture. In this work, a series of new spiro-isatin derivatives B1-12 were synthesized over two steps. The first step included a condensation reaction between isatin and various aromatic amines, affording the corresponding Schiff bases A1-12 in high yields (up to 96%). In the second step, A1-12 underwent a reaction with glycine, resulting in the formation of B1-12 with yields varying between 65 and 92%. The structures of the compounds were confirmed by FT-IR and 1H NMR spectroscopy. A few of the produced compounds were examined for antibacterial and antioxidant properties.
Reflexivos en español
Authors: Bastidas C. Alfonso
Published: April 2024

Resumen
Caliban
Authors: Fernández Retamar Roberto
Published: April 2024

Resumen
Análisis transformacional del SE español
Authors: Foster David William
Published: April 2024

Resumen
El nuevo estructuralismo en lingüística: Chomsky
Authors: Lemle Marian
Published: April 2024

Resumen
La gramática generativa y el análisis estilístico
Authors: Thorne J. P.
Published: April 2024

Resumen
Meaning and the Structure of Language
Authors: Caicedo Antonio J. , Garcia Carlos A. , Idrobo James E.
Published: April 2024

Resumen
Literatura y significación
Authors: N. Gueunier Tours
Published: April 2024

Resumen
Conformally Decambered Natural Laminar Flow Blades for Vertical-Axis Wind Turbines
Authors: Arava Idan , Keisar David , Greenblatt David
Published: April 2024

A two-element natural laminar flow airfoil—commonly used on medium-altitude, long-endurance, unmanned air vehicles—was conformally decambered for application on a two-bladed, H-rotor, vertical-axis wind turbine. Blade kinematics were used to determine the virtual camber line, which was then used to conformally map the original profile onto the chord line. Both decambered and original blade profiles were evaluated experimentally using large chord-radius ratios (0.6 and 0.75) that exploited dynamic stall to produce the driving torque. Decambered blades showed substantially greater power and torque coefficients than the original blades, up to 60 and 27%, respectively, which represents the first experimental validation of conformal decambering. Relatively large peak power coefficients of 0.28 were attained, despite maximum chord-based Reynolds numbers being less than [Formula: see text]. Depending upon the chord-radius ratio, either light or deep dynamic stall occurred in the second upstream quadrant, and the flap flow remained attached virtually throughout. In contrast, on the original profiles, massive separation was observed on the blades, and the flap flow remained separated due to assumed outer surface flow separation. Future research should consider surface pressure and flowfield measurements, significantly higher Reynolds numbers, and variable intracycle flap deflection mechanisms to optimize performance and minimize unsteady loads.
Perbaikan Kurva Beban Harian pada Industri Kecil: Studi Kasus PT. X
Authors: Soewono Arka D. , Kelvin Dimas , Bachri Karel Octavianus
Published: April 2024

Makalah ini membahas analisis kurva beban harian dan kesetimbangan beban pada industry garment skala rumah tangga dengan mengambil studi kasus PT. X. Penelitian dilakukan dengan mengukur pemakaian listrik di setiap peralatan, dilanjutkan dengan membuat grafik jadwal pemakaian setiap peralatan. Selanjutnya dilakukan penjadwalan ulang kerja harian dan pengaturan ulang pembagian beban 1 fasa. Perhitungan awal menunjukkan terjadi ketidakseimbangan antar fasa dengan beban rata-rata 4916kW dan simpang baku 2077. Setelah dilakukan penjadwalan dan pemindahan fasa didapatkan pembagian beban yang lebih seimbang dengan beban rata-rata 4903 dan simpang baku 952.
Elaboração e validação de vídeo educacional sobre metodologia ativa associado aos recursos digitais no ensino em saúde
Authors: Noguchi Selma Kazumi da Trindade , Freitas Jofre Jacob da Silva , Silva Daniel Figueiredo Alves da , Cascaes Ádria Rayane Lima , Yamada Willian Hideo Miashiro , Figueira Simone Aguiar da Silva , Kietzer Katia Simone , Teixeira Renato da Costa
Published: April 2024

Objetivo: Avaliar a eficácia de vídeos educacionais sobre metodologias ativas integradas às TDIC no ensino da saúde. Métodos: Para esse objetivo foram criadas 2 etapas, a primeira de construção dos vídeos, no período de maio a junho de 2023, e a segunda a validação, a qual foi realizada remotamente no período de setembro a outubro de 2023, cujo participantes foram juízes-especialistas/experts. Resultados: Na fase de validação os juízes consideraram o vídeo como claro, objetivo, atrativo e com importante potencial para esclarecimento ao público-alvo, com índice de validade de conteúdo maior que 94% para todos os domínios do instrumento. Conclusão: Diante do exposto, conclui-se que os vídeos educacionais desenvolvidos para o estudo receberam avaliações positivas e confiáveis por especialista e demonstraram ser eficazes tanto em termos de forma quanto de conteúdo, oferecendo um meio eficiente para facilitar o aprendizado sobre metodologias ativas, ressaltando a importância de uma aprendizagem interativa e engajada, especialmente relevante no campo da educação em saúde.
Impacto da pandemia da COVID-19 no consumo e custo de antimicrobianos em um hospital do Brasil
Authors: Portela Mileyde Ponte , Martins Bruna Cristina Cardoso , Silva Abel Brasil Ramos da , Carvalho Bráulio Matias de , Ponte Virna Arruda Linhares , Oliveira Cristiani Lopes Capistrano Gonçalves de , Fonteles Marta Maria de França
Published: April 2024

Objetivo: Analisar o impacto farmacoeconômico da pandemia da COVID-19 no consumo de antimicrobianos em um hospital, fornecendo informações sobre o uso desses medicamentos em situações de tragédias. Métodos: Estudo observacional retrospectivo de base secundária em um hospital no Ceará, analisando dados dos anos de 2019 a 2021, divididos em três períodos correspondentes a pandemia. Avaliamos o impacto dos custos da COVID-19 no consumo de antimicrobianos, através de análise parcial de custo- consequência. Os dados foram resumidos em figuras com médias, medianas e intervalos de confiança de 95%. Testes Kruskal-Wallis e ANOVA foram usados para comparar as médias entre os períodos. Aprovado por Comitê de Ética em Pesquisa. Resultados: Observamos um aumento de 84% no custo com antimicrobianos no terceiro pico da pandemia, coincidindo com o aumento das taxas de mortalidade. O consumo de frascos de antimicrobianos acompanhou o aumento no custo total, com resultados estatisticamente significativos (p-valor < 0,05). Conclusão: Concluímos que o terceiro período pandêmico teve um impacto significativamente maior no uso e custo de antimicrobianos. Recomendamos estudos multicêntricos e com foco clínico sobre essa temática.
أثر المناخ على استهلاك الطاقة الكهربائية السكنية في مدينة جدة
Authors: صميلي خديجة محمد , بوقري فايدة كامل
Published: April 2024

تهتم هذه الورقة العلمية في معرفة أثر المناخ على استهلاك الطاقة الكهربائية السكنية في مدينة جدة، حيث تتفاوت معدلات الاستهلاك الكهربائي السكني من حيث التبريد والتدفئة بحسب شهور السنة. وهدفت الدراسة إلى زيادة وعي أرباب الأسر بالمتغيرات الطبيعية، وتأثيرها على نشاط الإنسان، بالإضافة إلى تعزيز دور المملكة  العربية السعودية في مساعيها نحو زيادة كفاءة الطاقة للمسكن، واستدامته من ناحية التأثيرات المناخية؛ ولتحقيق هدف الدراسة تمَّ استخدام المنهج الوصفي التحليلي من حيث وصف متغيرات الدراسة وتوضيحها بشكل مفصل خلال الفترة الزمنية(2006م-2020م) ومن ثمَّ تحليل البيانات، وربطها وإيجاد العلاقات من خلال التحليل الإحصائي واستخلاص نتائجها التي ساعدت في وضح حلول وتوصيات تخدم هدف الدراسة. وأثبتت الدارسة:1) أن هناك تفاوت معدلات الاستهلاك الكهربائي السكني خلال شهور السنة في مدينة جدة بحيث ترتفع في شهر سبتمبر وتنخفض في شهر فبراير ، 2) وجود علاقة طردية قوية ذات دلالة إحصائية بين درجات الحرارة وكمية الاستهلاك الكهربائي السكني خلال شهور السنة،3) تؤثر العناصر المناخية (درجة الحرارة والرطوبة النسبية وسرعة الرياح) على استهلاك الطاقة الكهربائية السكنية في مدينة جدة و خاصة درجات الحرارة . وبهذا توضح لنا النتائج قوة تأثير العوامل المناخية على الطاقة الكهربائية السكنية في مدينة جدة، وتوصي هذه الدراسة بإيجاد وسائل تساعد على الاستدامة السكنية تساهم بشكل كبير على خفض تكاليف الفواتير السكنية التي تعول على رب الأسرة مثل التشجير الطبيعي في الأفنية والارتدادات و الابتعاد عن الأشجار الإصطناعية، واستخدام طاقات بديلة كالطاقة الشمسية لتشغيل الكهرباء في المسكن ، وإلزامية اقتناء أجهزة كهربائية ذات كفاءة عالية في توفير الطاقة الكهربائية.
Probing Atomic-Scale Processes at the Ferrihydrite-Water Interface With Reactive Molecular Dynamics
Authors: Hayatifar Ardalan , Gravelle Simon , Moreno Beatriz D. , Schoepfer Valerie A. , Lindsay Matthew B.J.
Published: April 2024

Interfacial processes involving metal (oxyhydr)oxide phases are important for the mobility and bioavailability of nutrient and contaminant elements in soils, sediments, and water. Consequently, these processes influence ecosystem health and functioning, and have shaped the biological and environmental co-evolution of Earth over geologic time. Here we employ reactive molecular dynamics simulations, supported by synchrotron X-ray spectroscopy to study the molecular-scale interfacial processes that influence surface complexation in ferrihydrite-water systems containing aqueous \ce{MoO_4^{2-}}. We validate the utility of this approach by calculating surface complexation models directly from simulations. The reactive force-field captures the realistic dynamics of surface restructuring, surface charge equilibration, and the evolution of the interfacial water hydrogen bond network in response to adsorption and proton transfer. We find that upon hydration and adsorption, ferrihydrite restructures into a more disordered phase through surface charge equilibration, as revealed by simulations and grazing incident X-ray scattering. We observed how this restructuring leads to a different interfacial hydrogen bond network compared to bulk water by monitoring water dynamics. Using umbrella sampling, we constructed the free energy landscape of aqueous \ce{MoO_4^{2-}} adsorption at various concentrations and the deprotonation of the ferrihydrite surface. The results demonstrate excellent agreement with the values reported by experimental surface complexation models. These findings are important as reactive molecular dynamics opens new avenues to study mineral-water interfaces, enriching and refining surface complexation models beyond their foundational assumptions.
Solvmate - A hybrid physical/ML approach to solvent recommendation leveraging a rank-based problem framework
Authors: Wollschläger Jan , Montanari Floriane
Published: April 2024

The solubility in a given organic solvent is a key parameter in the synthesis, analysis and chemical processing of an active pharmaceutical ingredient. In this work, we introduce a new tool for organic solvent recommendation that ranks possible solvent choices requiring only the SMILES representation of the solvents and solute involved. We report on three additional innovations: First, a differential/relative approach to solubility prediction is employed, in which solubility is modeled using pairs of measurements with the same solute but different solvents. We show that a relative framing of solubility as ranking solvents improves over a corresponding absolute solubility model across a diverse set of selected features. Second, a novel semiempirical featurization based on extended tight-binding (xtb) is applied to both the solvent and the solute, thereby providing physically meaningful representations of the problem at hand. Third, we provide an open-source implementation of this practical and convenient tool for organic solvent recommendation. Taken together, this work could be of benefit to those working in diverse areas, such as chemical engineering, material science, or synthesis planning.
A general method for near-infrared photoswitching in biology, demonstrated by the >700 nm photocontrol of GPCR activity in brain slices
Authors: Baumgartner Benedikt , Glembockyte Viktorija , Gonzalez-Hernandez Alberto J. , Valavalkar Abha , Mayer Robert J. , Fillbrook Lucy L. , Müller-Deku Adrian , Zhang Jinhua , Steiner Florian , Gross Christoph , Reynders Martin , Munguba Hermany , Arefin Anisul , Ofial Armin , Beves Jonathon E. , Lohmueller Theobald , Dietzek-Ivanšic Benjamin , Broichhagen Johannes , Tinnefeld Philip , Levitz Joshua , Thorn-Seshold Oliver
Published: April 2024

Azobenzene molecular switches are widely used to photocontrol material properties, and biological activity in cell culture, via photoisomerisation between E and Z isomers. However, because population photoswitching is incomplete, their dynamic range of property control is often small; and because they cannot be operated with red/NIR light, they are usually not applicable in deep tissue. Here, we demonstrate a general method for efficient single-photon photocontrol of azobenzenes, and of glutamate receptor activity, at >700 nm in live tissue. We use red/NIR chromophore auxiliaries to perform intramolecular energy transfer to bioactive azobenzenes, which drives fast bulk Z→E isomerisation up to even >97% completeness. The auxiliary/azobenzene dyads allow >700 nm photoswitching with photon-efficiency that can be even higher than for direct azobenzene E→Z isomerisation in the UV region; and they are biocompatible and photostable. Crucially, their performance properties are intrinsic, i.e. auxiliary-based intramolecular switching will perform identically at any dilution and will not be affected by biodistribution. We show that these dyads can be created straightforwardly from most azobenzene systems, with most auxiliary chromophores, without tricky molecular redesign or re-optimisation. After outlining some rules of auxiliary-based photoswitching, which can guide its broader adoption, we conclude by using dyads to make the first demonstration of single-photon NIR chemical photoswitching control over biological activity, in cell culture and intact brain tissue.
Identification of Dihydropyrazolo[1,5-a]pyrazin-4(5H)-ones as Cyclic Products of Beta-Amidomethyl Vinyl Sulfone Alphavirus Cysteine Protease Inhibitors
Authors: Ghoshal Anirban , Magalhães Álvaro , Asressu Kesatebrhan , Hossain Mohammad , Todd Matthew , Willson Timothy
Published: April 2024

Optimized syntheses of (E)-5-(2-ethoxyphenyl)-N-(3-(methylsulfonyl)allyl)-1H-pyrazole-3-carboxamide (RA-0002034, 1), a promising antiviral covalent cysteine protease inhibitor lead, were developed. The syntheses avoid the contamination of 1 with the cyclic dihydropyrazolo[1,5-a]pyrazin-4(5H)-one 2, which formed by intramolecular aza-Michael reaction of the vinyl sulfone warhead under basic conditions and at pH 7.4 in phosphate buffer. 1 could be synthesized using either modified amide coupling conditions or through introduction of a MOM-protecting group and was stable as a TFA or HCl salt. Although acyclic 1 demonstrated poor pharmacokinetics with high in vivo clearance in mice, the cyclic 2 showed improved plasma exposure. The potential use of dihydropyrazolo[1,5-a]pyrazin-4(5H)-ones as prodrugs for the acyclic beta-amidomethyl-vinyl sulfone warhead was demonstrated by GSH capture experiments.
AI-driven discovery of synergistic drug combinations against pancreatic cancer
Authors: Pourmousa Mohsen , Jain Sankalp , Barnaeva Elena , Jin Wengong , Hochuli Joshua , Itkin Zina , Maxfield Travis , Melo-Filho Cleber , Thieme Andrew , Wilson Kelli , Klumpp-Thomas Carleen , Michael Sam , Southall Noel , Jaakkola Tommi , Muratov Eugene , Barzilay Regina , Tropsha Alexander , Ferrer Marc , Zakharov Alexey
Published: April 2024

Treatment regimens, especially in cancer, often include more than one medicine in order to achieve durable outcomes. Identifying the optimal combination of treatments has historically been done through clinical trial and error. And for many conditions, such as pancreatic cancer, an optimal treatment protocol has remained elusive, and the best available treatment combinations provide only modest benefit. Recent developments have led to the application of both experimental screening approaches and in silico modeling methods to identify synergistic drug combinations and expand the therapeutic options for multiple diseases. Here we conduct a study to compare different predictive approaches for identifying new treatment combinations for pancreatic cancer using cell line growth as an initial proxy for clinical utility. NCATS performed screening involving 496 pairwise combinations of 32 antineoplastic drugs, tested against the PANC-1 human pancreatic carcinoma cell line in duplicates using a 10 × 10 matrix format. This dataset served as the basis for generating and training advanced AI/ML models focused on pancreatic cancer. Next, three independent groups (NCATS, UNC and MIT), though in a collaborative manner, utilized three different workflows with AL/ML approaches to discover new perspective drug combinations against pancreatic cancer among over 1.5 million drug combinations. As a result of this collaboration, 88 proposed combinations were tested in a cell-based assay; 53 of them were synergistic (hit rate ~60%). While all machine learning approaches demonstrate advances in the direction of predicting synergistic drug combinations, graph convolutional networks resulted in the best performance with a hit rate ~83%, and Random Forest delivered the highest precision of 65%. Interestingly, all utilized AL/ML methods among the three groups proposed different drug combinations with a small overlap of only two combos from 90. This study demonstrates the potential of a collaborative modeling approach for prioritizing drug combinations in large-scale screening campaigns, particularly when focusing on maximizing the efficacy of drugs known to exhibit synergy.
The First Network of Ocean Bottom Seismometers in the Red Sea to Investigate the Zabargad Fracture Zone
Authors: Parisi Laura , Augustin Nico , Trippanera Daniele , Kirk Henning , Dannowski Anke , Matrau Rémi , Fittipaldi Margherita , Nobile Adriano , Zielke Olaf , Valero Cano Eduardo , Hoogewerf Guus , Aspiotis Theodoros , Manzo-Vega Sofia , Espindola Carmona Armando , Barreto Alejandra , Juchem Marlin , Suhendi Cahli , Schmidt-Aursch Mechita , Mai P. Martin , Jónsson Sigurjón
Published: April 2024

In the last decades, the slow-spreading Red Sea rift has been the objective of several geophysical investigations to study the extension of the oceanic crust, the thickness of the sedimentary cover, and the formation of transform faults. However, local seismology datasets are still lacking despite their potential to contribute to the understanding of the tectonic evolution of the Red Sea. The Zabargad Fracture Zone is located in the Northern Red Sea and significantly offsets the rift axis to the East. Thus, it is considered a key tectonic element to understand better the formation of the Red Sea rift. To fill the gap in the dataset availability, we deployed the first passive seismic network in the Red Sea, within the Zabargad Fracture Zone. This network included 12 Lobster OBSs from the DEPAS pool, 2 OBS developed and deployed by Fugro, and 4 portable seismic land stations deployed on islands and onshore on the Saudi Arabian coast. Our data-quality analysis confirms that the head-buoy cable free to strum, as well as other additional elements of the DEPAS OBSs, generate seismic noise at frequencies $>$ 10 Hz. However, the Fugro OBSs show high-frequency disturbances even if they lack vibrating elements. Comparison between land and OBS stations reveals that noise between 1 and 10 Hz is due to ocean-generated seismic noise, and not due to resonance of the OBS elements. We also found that waveforms of teleseismic earthquakes recorded by the Fugro OBSs, islands, and onshore stations have comparable signal-to-noise ratios. Instead, differences in signal-to-noise ratio for local earthquakes are affected more by site and path effects than instrument settings.
ПОСТРОЕНИЕ РЕШЕНИЙ НЕЛИНЕЙНЫХ УРАВНЕНИЙ МАТЕМАТИЧЕСКОЙ ФИЗИКИ C ПОМОЩЬЮ ТОЧНЫХ РЕШЕНИЙ БОЛЕЕ ПРОСТЫХ УРАВНЕНИЙ
Authors: Полянин А. Д.
Published: April 2024

Разработан метод построения точных решений нелинейных уравнений математической физики неавтономного вида, коэффициенты которых зависят от времени, путем использования решений с обобщенным или функциональным разделением переменных более простых уравнений математической физики автономного вида, коэффициенты которых не зависят от времени. Рассмотрены конкретные примеры построения точных решений нелинейных уравнений математической физики, коэффициенты которых произвольным образом зависят от времени. Показано, что решения с обобщенным и функциональным разделением переменных нелинейных уравнений математической физики с постоянным запаздыванием можно использовать для построения точных решений более сложных нелинейных уравнений математической физики с переменным запаздыванием общего вида. Описан ряд нелинейных реакционно-диффузионных уравнений с переменным запаздыванием, которые допускают точные решения с обобщенным разделением переменных.
Management of chronic kidney disease for Māori in Aotearoa New Zealand: a summary of clinical practice guidelines
Authors: Walker Curtis , Reid Susan , White Carla , Jones Merryn , Lusis Lee-ora , Walker Rachael , Collins John , Rodenburg Helen , Tunnicliffe David , Green Suetonia
Published: April 2024

aims: The kaupapa of the Caring for Australians and New Zealanders with Kidney Impairment (CARI) Clinical practice guidelines for management of chronic kidney disease for Māori in Aotearoa New Zealand is to provide whānau-centred and evidence-based recommendations to healthcare systems, healthcare providers and healthcare workers. The guidelines include screening, identification, management and system-level responses to chronic kidney disease (CKD) to deliver best practice care to Māori affected by CKD across community, primary and secondary services. methods: The guidelines are funded by the Ministry of Health – Manatū Hauora and are written by a panel of Māori and non-Māori clinicians and literacy experts across Aotearoa New Zealand from Kaupapa Māori organisations, general practice and nephrology units using standardised methods. The guidelines’ methodology included consultation with whānau Māori with lived experience of CKD and primary and secondary care practitioners. Additional guideline development would be required to inform management of CKD for non-Māori in Aotearoa New Zealand. results: The guidelines provide recommendations about equity, governance and accountability, cultural safety, case management, information systems, social determinants of equity and wellbeing and screening. conclusions: Recommendations to health services for Māori with CKD are based on giving effect to Te Tiriti o Waitangi and best practice care to prevent CKD, delaying its progression, treating kidney failure through timely transplantation, delivering in community and providing high-quality symptom management.
Formation and development of lamellar histoarchitecture of the ventricular myocardium of chick embryos
Authors: Bumeister V.I. , Dudok O.V. , Chelpanova I.V.
Published: April 2024

Background. The existence of several models of the myolamellar structure of the ventricular myocardium, which currently has a number of contradictory provisions, reflects the need for a reasonable integration of the results of different methods. Under these circumstances, the study of those ontogenetic mechanisms that are responsible for the formation and development of the myolamellar architecture of the myocardium is of great interest. The purpose of the study is to determine the ontogenetic transformations of the embryonic chicken heart that ensure the formation and development of the myolamellar structure of the ventricular myocardium. Methods. The work examined the embryos of Cobb500 cross chickens from the beginning of the 10th day to the 21st day of incubation. The lamellar organization of the ventricular myocardium was studied using light and transmission electron microscopy. Results. Starting from the 36th stage according to NN (the beginning of the 10th day of incubation), the active development of the stromal component was observed in the heart of chicken embryos, which led to the division of the tissue of the compact ventricular myocardium into groups of muscle fibers in the form of narrow elongated flat plates containing thicker than 3 to 5 rows of cardiomyocytes. At the 41st and 43rd stages of development, active development of the intercellular matrix and division of the myocardium mass into muscle plates continued as part of the compact ventricular myocardium. The intercellular spaces within the plates narrowed, and between the myolamellae, the perimysium accumulated elements of the microcirculatory bed, functionally active fibroblasts, a large amount of amorphous substance, and bundles of formed collagen fibers. At the final stages of embryogenesis, the muscle plates of the left ventricle acquired a pronounced spiral orientation with a gradual displacement of the long axis of the muscle fibers in the direction from the apex of the ventricle to its base. In the wall of the right ventricle, the location of the myolamella acquired a transverse oblique-circular orientation. Conclusion. A comparison of the structure and geometry of the myolamella made it possible to reveal that starting from the 38th stage of development in the left ventricle, the conditions for the translational-rotational mechanism of chamber contraction were formed and increased, in which the formation of the difference between the systolic and diastolic volumes of the left ventricle is ensured not only by the longitudinal apico-basal vector compression of the cavity, but also by mutual sliding of spirally oriented plates in the ventricular wall. In right ventricle, the contraction mechanism is based on the longitudinal-circular compression of the chamber in accordance with the oblique-circular orientation of the muscle fibers in the composition of the myolamella without displacement in the state of systole.
The relationship between sarcomerogenesis and the development of tissue organization of the myocardium in embryonic chicken cardiogenesis
Authors: Maslak H.S. , Onysko R.M. , Chelpanova I.V.
Published: April 2024

Background. The general basis for understanding how the limited range of sarcomere contraction ensures cardiac output during systole is the analysis of the ontogenetic formation and local features of the development of the myofibrillar structure of cardiomyocytes by comparing the phase states of the myocardium. The purpose of the research is to determine phase and topological features and quantitative ultrastructural characteristics of sarcomerogenesis in cardiomyocytes of chicken embryos. Methods. Embryos of Cobb500 crossbred chickens were studied from the beginning of the 6th day to the 21st day of incubation. Ultrastructural features of contractile cardiomyocytes in different areas of ventricular and atrial myocardium in systole and diastole were studied using transmission electron microscopy. Results. At the 29th stage of development of chicken embryos in diastole, immature sarcomeres had different lengths. The average length of sarcomeres was 1.86±0.09 μm in the left ventricle and 1.91±0.21 μm in the right ventricle. At the 36th stage in the state of diastole, a significant increase in the length of sarcomeres was observed in the compact myocardium of the left ventricle and left atrium, while in the right parts of the heart, the increase in Z-Z distance was less active. In the right units of the heart, sarcomeres with unequal lengths were more often found in the compact myocardium and in the trabeculae. In different areas of the myolamella and trabeculae, the degree of relaxation of sarcomeres during simulation of maximum diastole was not the same. Incomplete relaxation of sarcomeres was noted in the initial and final sections of the muscle plates. In the middle part of the trabeculae, the length of the sarcomeres was significantly longer (1.82±0.04 μm), and in the intermediate (main) part of the muscle plates of the compact ventricular myocardium, the sarcomeres were 10.4% (p<0.05) longer, than in their basis. Conclusion. By the end of prenatal cardiogenesis, the tangential orientation of the Z-discs of myofibrils and the shape of cardiomyocytes in systole was formed and strengthened due to the mutual displacement of neighboring myolamella during the counter-directional rotation of the basal and apical parts of the left ventricle during the shortening of sarcomeres to 1.83±0.04 μm. In the right ventricle and atrial myocardium, systolic contraction did not change the orthogonal orientation of telophragms and intercalated discs when sarcomeres were shortened to 1.79-1.84 μm. In the state of diastole, the orthogonal orientation of Z-discs is characteristic of contractile cardiomyocytes of all chambers when the length of sarcomeres reaches 2.17±0.07 μm in the intermediate part of the myolamella of both ventricles, 2.12±0.13 μm in the middle part of atrial and ventricular trabeculae, 2.02±0.10 μm at the base of trabeculae of all chambers and muscle plates of both ventricles.