bluuebunny/crossref_metadata_2025 huggingface dataset:
Current legal framework of economic concentration control in the retail sector in Vietnam
Authors: Ngoc Son Nguyen , Bao Anh Chau , Anh Duc Vu
Published: October 2024

In the context of Vietnam’s extensive international integration, economic concentration emerges as a pivotal strategy employed by businesses across various sectors, notably the retail industry, to foster expansion and bolster competitiveness within the market. As this trend evolves, it necessitates the formulation by the Vietnamese Government of a comprehensive and stringent legal framework tailored to regulate economic concentration among enterprises. Such measures are imperative to preclude the curtailment of market competition, which could potentially undermine the equity and vitality of the business environment in Vietnam. This paper meticulously examines and elucidates theoretical nuances surrounding economic concentration in the retail sector. Additionally, it scrutinizes the current landscape, assessing the impact of extant legislation governing economic concentration and the efficacy of enforcement activities in this realm within the Vietnamese retail sector. Consequently, the paper proffers judicious recommendations to enhance the efficacy of legal mechanisms governing economic concentration to foster competition and fortify Vietnam’s overall economic prowess, particularly within the retail sector.
Nexus between innovation and sustainable economic development: A bibliometrics analysis
Authors: Sarabdeen Jawahitha
Published: October 2024

This article using thematic and content analysis investigated the contribution of innovation in achieving sustainable economic development. The objective of the bibliometric research was to assess the literature on this subject it identified research trends, ideas, and authors who contributed to this area so that future research and policy directions could be suggested. The data was derived from the Scopus database and was extracted between January 2020 and February 2024 by applying inclusion and exclusion criteria. The Scopus database search yielded 66 articles, published between 2020 and February 2024. Scopus analytics and Microsoft Excel were used for descriptive analysis and VOS Viewer software was used for network visualization of keywords. The descriptive analysis showed the trajectory of research, the prolific authors, their publication outlets, authors affiliation, and county of origin of the documents. The prolific visualization showed five clusters: red, green, blue, purple, and yellow. The main clusters are economic development, alternative energy, sustainable development, and innovation. This research showed where consideration should be given to drive sustainability and sustainable economic development. This research outcome will assist government agencies, corporations, and non-profit organizations in planning appropriate action and policies to support innovative and renewable energy initiatives so that participation in those fields could enhance the opportunity to achieve sustainable economic development.
What do We Know so Far about Ges Carbapenemases, and What Threat do They Pose?
Authors: Rutkowski Kamil , Osnytskyy Anton , Ślifierska Magdalena , Jarząbek Paulina , Bielec Filip , Pastuszak-Lewandoska Dorota , Brauncajs Małgorzata
Published: October 2024

Carbapenemases, classified as bacterial enzymes, have the ability to hydrolyze carbapenems – important broad-spectrum antibiotics. This work attempts to summarize the information on the diversity of Guiana Extended-Spectrum (GES) subgroup of carbapenemases, and highlights the serious threat posed by infections caused by bacteria capable of producing these enzymes. The structure, functional characteristics, classification of different types of GES carbapenemases and diagnostic methods are discussed in detail. There are 59 GES-type carbapenemases, which have different amino acid sequences of the protein chains as well as activity against various antibiotics. Currently, bacterial strains with antibiotic resistance of the GES type are treated with: cefiderocil belonging to the cephalosporins, eravacycline belonging to the tetracyclines, lefamulin belonging to the pleuromutulins, colistin, fosfomycin, nitrofurantoin, tobramycin, amikacin, imipenem with relebactam, meropenem with waborbactam, ceftazidime with avibactam and plazomycin. In addition, the following drugs are under study: durlobactam with sulbactam, taniborbactam and cefepime with enmetazobactam This paper aims to summarize the current knowledge on GES-type carbapenemases, their diagnosis and treatment.
Reflexiones y acciones migratorias en México
Authors: Oliva Suárez Mario de Jesús , Sánchez Gavi José Luis , Zenteno Ramos Lina , Cruz Carvajal Cristina , Morales Gámez Luis Miguel , González García Karla Daniela , Ixtacuy López Octavio , Villafuerte Valdés Luis Fernando , Román Hernández Ana Paola , Breceda Pérez Jorge Antonio , Ortega Ramírez Adriana Sletza , López Miguel Alexis , Salazar Barrales María del Pilar , Yrizar Barbosa Guillermo , Palacios Tejeda Tanya Patricia
Published: October 2024

Resultado del compromiso académico y social permeado de una necesaria crítica argumentativa al interior del libro, el lector podrá consultar textos que aportan marcos analítico-conceptuales, sugerencias específicas de atención humana y el diseño de una agenda migratoria nacional. Los coordinadores y los colaboradores de este libro argumentamos que ante la ausencia de una agenda migratoria esta edición constituye un insumo, tanto para la generación emergente de estrategias de atención a migrantes como para el diseño de una agenda pública, que ante el nuevo escenario migratorio entre México y los EE.UU., promueva el diseño de una política migratoria integral basada en la inclusión. Paralelo a lo anterior, sostenemos que esta política nacional debe acompañarse de políticas públicas basadas en el hacer, pensar y sentir de las poblaciones migrantes mexicanas y no mexicanas. En términos de contribuir a lo planteado, en este libro mostramos al lector experiencias de investigación para la acción, las cuales aceptamos como la suma de esfuerzos individuales para atender estas necesidades humanas y a su vez, insistimos, en contribuir al diseño de una agenda migratoria nacional.
Examining a Conservative Phase-Field Lattice Boltzmann Model for Two-Phase Flows
Authors: Li Wende , Sun Chenghai , Dressler Marco , Otomo Hiroshi , Li Yanbing , Zhang Raoyang
Published: October 2024

In this study, a conservative phase-field lattice Boltzmann model is examined for simulating immiscible two-phase flows with large density and viscosity ratios. This model is built upon the Allen–Cahn equation, incorporating a filtered collision operator and high-order corrections in the equilibrium distribution functions. The numerical model is also integrated with the volumetric boundary scheme and the immersed boundary method to achieve various stationary and moving boundary conditions on arbitrary geometries for different application scenarios. A comprehensive evaluation of this phase-field solver is conducted through a range of academic and industrial cases. First, droplet splashing cases at different Reynolds numbers are studied. The phase-field LB model effectively captures the surface wave motion and splashing of the droplet, although some smearing of small structures is observed due to the diffused interface property of the numerical model. Second, a tuned liquid damper is simulated, accurately capturing sloshing forces on solid walls. In the simulation of a dam-breaking case, predicted gauge pressure and free-surface elevation time histories compare well with experimental data. Lastly, a gearbox case under dip lubrication is simulated, with both the gearbox churning loss and oil distribution being well predicted across a range of rotating speeds. The validation studies demonstrate the effectiveness of the present phase-field lattice Boltzmann model in simulating immiscible two-phase flows with large and realistic density and viscosity ratios. The strengths, limitations, and weaknesses of the conservative phase-field LB model are discussed, and suggestions for the development and application of this numerical model are provided.
Effect of Thermal Environment on Heat Transfer Mechanism of Solar-Powered Balloon
Authors: Öznur Kayhan
Published: October 2024

Solar energy units, as an ideal alternative, can be supplied to the balloons by mounting them over the envelope of the balloon. To avoid superheating and superpressure, the solar-powered balloon’s thermal efficiency should be controlled. In the current research, the thermal model of a solar-powered zero-pressure balloon has been built up and simulated in FORTRAN via iterative techniques and validated with published experimental data. The simulation of stratospheric solar-powered balloon flight has been carried out in real seasonal atmospheric conditions. The temperature variation of solar panels, interior helium, and balloon envelope material has been observed and compared with the unpowered balloon in winter and summer atmospheric conditions. The output power performance of the photovoltaic panel placed over the balloon with and without thermal effect has been reported. Furthermore, the characteristic length, angle, and area of the solar panel effects on photovoltaic panel temperature and output power are discussed in detail. The maximum temperature of the helium and envelope of the solar-powered balloon is obtained as 350.03 K and 351.19 K, respectively, and is notable in the summer solstice compared with the unpowered balloon. This research would help design the energy unit of the stratospheric balloon for long endurance.
Challenges Experienced by Youths Leaving Kinship Foster Care in Johannesburg, South Africa
Authors: Zimudzi Catherine , Dhludhlu Sandile Lucas
Published: October 2024

Young people who leave kinship foster care in South Africa typically encounter greater difficulties transitioning to adulthood when compared to their peers who grow up with their biological parents. The aim of this study was to explore the challenges experienced by youths leaving kinship foster care in the City of Johannesburg Metropolitan Municipality, Gauteng, South Africa. The study used a qualitative approach and exploratory, descriptive and contextual research designs. Twenty-three participants were selected by using purposive sampling. The researchers utilised semi-structured interviews as an in-depth data collection tool. Thematic analysis was used to analyse the data. The findings demonstrated that although youths leaving kinship foster care had access to education, some were unable to finish their secondary education. In addition, the findings showed that poverty and job insecurity were some of the challenges experienced by youths leaving kinship foster care. Furthermore, the findings indicated that youths leaving kinship foster care required social support services such as educational and financial support. Thus, the study recommends developing initiatives to improve school completion rates for youths in kinship foster care; establishing financial support programmes; creating job placement services; offering comprehensive social support; and advocating for policy reforms to help these youths transition to adulthood and independent living.
Social Auxiliary Workers as the “Cinderellas” of Supervision: The Case of John Taolo Gaetsewe District, Northern Cape Province
Authors: De Jager Tiffany , Nadesan Varoshini
Published: October 2024

The supervision of social auxiliary workers has received little attention, both in research and supervision practice. Social auxiliary workers are trained and qualified to support the services of qualified social workers. Yet, despite their importance in social welfare service delivery, social auxiliary workers are seen as the stepchild to social workers and are often neglected in terms of receiving supervision for their professional duties. This article explores how social auxiliary workers experience supervision to guide their daily activities. Although there are a few studies on the supervision experiences of social auxiliary workers in South Africa, there are no previous studies focused on the Northern Cape province. This article is based on a qualitative study that used an exploratory and descriptive research design. Semi-structured interviews were used to gather data from six social auxiliary workers in the John Taolo Gaetsewe District of the Northern Cape. Using Tesch’s eight steps of analysis, the findings reveal the inconsistent use of the role and function of supervision in developing the capacity and training of social auxiliary workers and the implications of ineffective supervision. A key recommendation is that social auxiliary workers should have mandatory, structured and supportive supervision to uphold the professional purpose of employing social auxiliary workers in the context of social service delivery to vulnerable populations.
Mecanismos patogênicos do HPV na carcinogênese genital e oral: implicações clínicas e terapêuticas
Authors: Soares Ana Hilda Silva , Lima Elaynne Jeyssa Alves , Nascimento Wanderlene de Oliveira do , Lages Maria Gizelda Gomes , Costa Iaciara Silva , Sousa Genildo Cruz , Moraes Antonia Janielly Negreiros de , Romão Francisca Samila Pinto , Junqueira Marina da Silva , Lopes Aline Costa
Published: October 2024

Objetivo: Investigar os mecanismos patogênicos específicos do HPV na carcinogênese genital e oral, bem como suas implicações clínicas e terapêuticas. Métodos: Trata-se de uma abrangente revisão integrativa da literatura, conduzida em 2024 mediante consultas nas bases de dados Acervo+ Index base, Biblioteca Virtual em Saúde e PubMed. Resultados: O estudo apura os mecanismos patogênicos do HPV destacando sua associação com o câncer cervical e oral. Identifica os genótipos de alto risco, como HPV-16 e HPV-18, e discute como as proteínas virais E6 e E7 influenciam na progressão tumoral. Aborda a importância do rastreamento para detecção precoce, especialmente no câncer do colo do útero, e ressalta a eficácia da vacinação contra o HPV. Destaca também a necessidade de educação pública e estratégias integradas para eliminar o câncer de colo do útero até 2030, conforme as diretrizes da OMS. Considerações finais: Não obstante as evidências já estabelecidas, é recomendada a realização de estudos adicionais visando aprofundar a compreensão dos mecanismos carcinogênicos associados ao HPV, assim como investigar os impactos psicossociais do diagnóstico de HPV, com o intuito de desenvolver intervenções de apoio adequadas.
Análise de tendência temporal da mortalidade infantil nos municípios do Estado do Amapá
Authors: Henn Cássio Frederico Andrade , Silva Edcarlos Vasconcelos da , Santos Matheus Lopes dos , Nemer Camila Rodrigues Barbosa
Published: October 2024

Objetivo: Analisar as tendências de mortalidade infantil nos municípios do Estado do Amapá, no período de 2012 a 2022. Métodos: Trata-se de um estudo descritivo, de análise quantitativa e temporal, baseado em dados secundários e de domínio público, do Sistema de Informações sobre Mortalidade e Sistema de Informações sobre Nascidos Vivos, disponíveis no Departamento de Informática do SUS (DATASUS). Foram calculadas e analisadas as taxas de mortalidade infantil nos Municípios do Estado do Amapá. Resultados: Considerando os municípios amapaenses, foram geradas retas de apenas um segmento, nenhuma das 16 cidades do Amapá apresentaram significância (p > 0,05) na reta e nem na variação percentual anual, indicando que não houve tendência de crescimento/decrescimento nas suas taxas brutas de mortalidades. Para cada cidade amapaense são esperadas taxas de mortalidades infantis com base em média constante. Conclusão: Evidencia-se em alguns municípios a persistência de acentuada elevação da taxa quando comparada as taxas das Região Norte e do Brasil. O estudo gera reflexões sobre a necessidade de elaborar estratégias para fortalecer as ações da Atenção Primária à Saúde, focando na melhoria do pré-natal e no acompanhamento do crescimento e desenvolvimento infantil.
CASE REPORT: SEROTONIN SYNDROME IN AN INJURED SERVICEMAN DURING TREATMENT OF BLAST INJURY
Authors: PROKOPIV M.M. , SOLYARIK S.O. , BODAK L.O. , OREL M.Y , FRANK M.S.
Published: October 2024

Background. Serotonin syndrome is a life-threatening condition that may be caused by an unanticipated interaction of serotonergic drugs. Medications of this category are routinely prescribed during treatment of blast injury. Their effect on serotonin receptors should be taken into account to prevent the development of serotonin syndrome.
Case description. A patient was transported from another hospital directly to the ICU to continue treatment of consequences of multiple blast injuries of lower limbs and abdomen, complicated by wound infection and clinical depression. Treatment with linezolid and duloxetine combined with repeated surgical interventions with opioid-based anesthesia has resulted in development of the serotonin syndrome, manifesting as tremor and frequent clonic seizures. Complete revision of the prescribed pharmacological therapy as well the approach to sedation and anesthesia has led to a complete resolution of clinical symptoms of this complication.
Conclusion. In this case, improvement was achieved through discontinuation of fluoxetine and linezolid. All unfavorable drug interactions must be taken into account in management of complex blast injury. Limiting opioid use through regional anesthesia and prescription of sedative agents that do not promote serotonin accumulation may prevent the development of serotonin syndrome in such patients.
CHOICE OF ANESTHESIA TECHNIQUE FOR MINE-EXPLOSIVE OR GUNSHOT INJURIES TO THE LIMBS
Authors: DENYSIUK M. , DUBROV S.
Published: October 2024

Introduction. Despite the overall advancement of medicine, the issue of adequate pain management for patients with combat injuries remains relevant today at all stages of providing care to the wounded. Limb injuries dominate the structure of traumatic damage due to combat trauma, accounting for 44-52 % of cases. Adequate control of pain syndromes in the postoperative period allows reducing the incidence of complications, shortening the patient's stay in the hospital and intensive care unit, accelerating the start of rehabilitation for the injured. Regional pain management methods are becoming more widespread; however, they often require a more specialized approach and specific training for anesthesiologists to conduct multimodal analgesia effectively. At the same time, the use of regional pain management methods is associated with fewer anesthesia complications, significant economic advantages compared to general anesthesia.
Objective. To improve the treatment outcomes of patients with blast and gunshot limb injuries by determining the optimal method of anesthesiological support.
Materials and methods. This study includes data on 61 patients hospitalized at the Municipal Clinical Hospital № 17 in Kyiv with a diagnosis of blast and/or gunshot limb injuries and treated at the mentioned hospital from February 2022 to October 2023. Discussion of research results. The study results convincingly demonstrate the significant benefits of using regional anesthesia methods during primary and staged surgical interventions in patients with blast and gunshot limb injuries compared to the use of general anesthesia. Regarding anesthesiological support using regional anesthesia techniques, they have significant advantages over general anesthesia in patients with blast and gunshot limb injuries.
Conclusion. The application of regional pain management methods enables better control of pain syndromes and a substantial reduction in the use of narcotic analgesics in the postoperative period for patients with blast and gunshot limb injuries, promoting faster recovery and early rehabilitation for this patient group.
МЕЖДУ ЛИТВОЙ И АМЕРИКОЙ: ТЕКСТЫ И КОНТЕКСТЫ... ЛИТОВСКО-АМЕРИКАНСКИХ АВТОРОВ
Authors: Колевинскене Ж.
Published: October 2024

В статье при обсуждении проблематики идентитета в современной литовской эмигрантской литературе в качестве опорной точки выбрана трехчленная структура: земля, язык, история. Проблематика идентичности и эмигрантский опыт раскрываются в текстах на английском языке, написанных американскими авторами литовского происхождения Рутой Шяпятис, Бируте Путриус, Антанасoм Шилейкой и др. Основной контекст роман Эптона Синклера Джунгли

In nowadays world the issue of mature modernity and similar personal identity remains of great signi cance. The research is dedicated to the Americanborn authors and authors of Exodus. In todays world, the real and the madeup Lithuania is both meaning and value for the identity of these writers. The Americanborn authors often name the relationship with Lithuania only as a symbolic construction determined by the values of its reference eld. However, this bond is vitally important and guarantees the continuity of nature in the world of crumbling meanings and splitting identities. In this case, the research focuses on a recently emerged phenomenon the literature about Lithuania and itsculture, history written in the English language. Authors of Lithuanian origin writing in English began speaking (and telling) about their cultural roots (Jul a Sukys, Lina ilionyt, Daiva Markelis and others). The authors, who do not speak Lithuanian (the language of their parents), have approached the problem of the deepest valuable component of national identity, that of the language. A single, pure and national identity is replaced with formation of several, intersecting complementary cultures a hybrid identity. The structure of national values of writers in a language other than Lithuanian is replaced with the new (most often English) language, which opens up new cultural possibilities, but limits the traditional ones. A threesegment structure of national values land, language, and history can be used as a reference point when discussing the problems of identity in contemporary Lithuanian migr literature. The problematics of identity and emigrant experience are revealed in texts written in English by North American authors of Lithuanian origin, such as Ruta Sepetys, Birute Putrius, Antanas Sileika and others. A novel The Jungle (1906) by Upton Sinclair serves as the main context. The book, which made the author worldfamous, tells the story about life of Chicago workers, an ordinary Lithuanian family which immigrated to the United States at the beginning of the 20th century. In order to nd and reestablish his or her inner center, an immigrant has to make an important choice. Contemporary Lithuanian migr literature testi es that this center has not yet been discovered or identi ed. The country and home that migr writers left behind are alien to them, however, a foreign land has not yet been domesticated. Therefore, very often a slightly romanticized emigrant idyll is replaced by a complaint, discontent, and disappointment. The myth of a good life collapses both in its own and in a foreign country
Automatisierungspotenziale von Büro- und Verwaltungsarbeiten anhand von Large Language Models am Beispiel von ChatGPT
Authors: Stumpp Sina , Morelli Frank
Published: October 2024

Dieser Beitrag untersucht das Potenzial von Large Language Models (LLMs) am Beispiel von ChatGPT für die Automatisierung von Büroarbeiten in Beratungsunternehmen. Auf der Basis von Experteninterviews werden zwei Anwendungsfälle identifiziert und Kriterien für die Anwendung des Tools definiert. Es handelt sich dabei um "Erstellung von PowerPoint-Präsentationen" und "Deeskalation beim Verfassen von E-Mails". Die Studie unterstreicht die Notwendigkeit einer robusten KI-Strategie und intensiver Schulungen, um Risiken zu minimieren und Mitarbeiter zu schulen.
Organizational Integration of User Experience Contributors in Agile Software Development
Authors: Oelfin Dominik , Morelli Frank
Published: October 2024

The presented research shows that the involvement of user experience in software development is considered valuable in theory, but its prioritization lags behind in practice. Therefore, we investigate factors that need to be considered to improve the organizational integration of user experience contributors in agile software development. Organizational design, roles involved, and further structural aspects such as autonomy serve as a basis to allow for effective involvement of user experience contributors in product development processes. Organizational practices shape the way of how the processes of user experience and agile software development can be combined. In particular, the interconnectedness of processes, mutual prioritization, and close collaboration can be identified as key factors. Finally, we consolidate these factors into a framework and enrich them with practical implications. This framework can serve as a starting point to further explore and improve the organizational integration of user experience contributors in agile software development.
On the Impact of a Business Intelligence System on Analysis Effort
Authors: Petersen Kai , Wasse Amelie , Cruse Tim , Sietas Jacob , Gerken Jan
Published: October 2024

Background: Business intelligence provides decision support to decision-makers in public administrations. So far, researchers have studied the use of business intelligence systems concerning, for example, efficiency gains of the organization. However, based on our literature study, researchers have yet to focus on the impact of business intelligence systems on the efficiency of analytical processes in the public administration context. Objective: This study's objective is to investigate the impact of introducing a business intelligence system in public administration. Method: A case study was conducted to investigate the impact. We studied four departments at Flensburg Municipality in Germany. We used interviews and analyzed documentation to describe the analytical processes and to estimate efficiency gains.Results: The BI system led to efficiency gains across departments. The gains varied from 1.77% to 47%. Losses were observed regarding media changes.Conclusions: The impact on efficiency varies with the attributes of the analytical process (e.g., repetitions in the process). Hence, further investigations are needed to build theories regarding the relationship between efficiency and the use of BI systems in public administrations.
A influência da limpeza bucal de bebês desdentados e das manipulações orais no início da vida no microbioma bucal: uma mini-revisão crítica
Authors: Hille Filipe Stigliano
Published: October 2024

A higiene bucal de bebês desdentados é uma tradição cultural realizada pelas mães após a amamentação ou introdução alimentar. Durante muitos anos, os odontopediatras recomendaram a limpeza bucal aos recém-nascidos e bebês até o sexto mês de vida, sendo esta prática realizada com gazes ou fraldas de pano embebidas em água filtrada, visando a remoção de biofilme e restos alimentares. Com o avanço das pesquisas sobre o aleitamento materno e seus benefícios, essa higiene deixou de ser recomendada em odontopediatria, uma vez que retirar o leite materno não traz benefícios, além de remover imunoglobulinas e microrganismos que permanecem aderidos na mucosa e que são importantes para o sistema imunológico . Considerando que o microbioma desempenha inúmeras funções imunológicas e reguladoras, e que manipulações inapropriadas podem interferir no microbioma no início da vida, o objetivo desta mini-revisão é avaliar a influência da limpeza bucal de bebês desdentados no microbioma, proporcionando aos profissionais uma diretriz para consultar sobre esse tema pouco abordado pela comunidade científica.
Exploring the Electronic and Steric Effects of Hemilabile (P^N) Ligands in Redox Gold Catalysis: Application to the Cross-Coupling of Aliphatic Amines with Aryl Iodides
Authors: - Urvashi , Rai Saurabh , Shukla Gaurav , - Nisha , Patil Nitin T.
Published: October 2024

In this work, we present the synthesis of 17 new DalPhos-based (P^N) ligands for redox gold catalysis, featuring various substituents at the C4, C5, C6 of aryl ring and the hemilabile nitrogen handle. The electronic and steric effects of these new hemilabile (P^N) ligands on the oxidative addition of the Au(I) complexes with C(sp2)-Br bonds have been studied through UV-Vis spectroscopy. The experiments revealed that the electron rich substituents on the -C4 and -C5 positions of the aryl ring slightly enhanced the rate of oxidative addition of Au(I)NTf2 complexes with C(sp2)-Br bonds. In contrast, gold complexes with electron-poor substituents on the -C4 and -C5 positions and sterically hindered -C6 substituted lig-ands exhibited slower rate of oxidative addition as compared to MeDalPhosAuNTf2. The Au(I)NTf2 complexes of N-aryl substituted ligands L12-L17 were found to undergo sluggish oxidative addition with aryl iodides; however, ligands L12-L14 exhibited high efficiency (up to 94% yield) in the previously reported C-N cross-coupling of aryl iodides with aro-matic amines. Further, we report an unprecedented gold-catalyzed arylation of aliphatic amines by using the ligand (L6) with -OMe group at the -C5 position. The electronically rich ligand L6 was found to outperform the commonly used MeDalPhos ligand by effectively circumventing the challenge of catalyst deactivation, often encountered in the transition metal-catalyzed amination reactions.
A versatile entry to unnatural, disulfide-linked amino acids and peptides through the disulfuration of azlactones
Authors: Iwata Masaki , Takami Yuzuki , Asanuma Hayato , Hosono Kenya , Ohno Hibiki , Yoshikai Naohiko , Kanemoto Kazuya
Published: October 2024

Despite the evident demand and promising potential of disulfide-functionalized amino acids and peptides in linker chemistry and peptide drug discovery, those disulfurated specifically at the α-position constitute a unique yet rather highly underexplored chemical space. In this study, we have developed a method for preparing SS-linked amino acid/peptide derivatives through a base-catalyzed disulfuration reaction of azlactones, followed by the ring-opening functionalization. The disulfuration reaction proceeds under mild conditions, yielding disulfurated azlactones in excellent yields across a variety of N-dithiophthalimides and diverse azlactones derived from various amino acids and peptides. Leveraging the ready availability of N-dithiophthalimides from several bilateral disulfurating reagents, this method allows for the modular integration of functional molecules and azlactones into SS-linkage in two-step operations. Furthermore, due to the transformability of the azlactone moiety through ring-opening with various nucleophiles, our method provides a wide variety of functional molecule-tagged amino acids and oligopeptides bearing SS-linkages in a modular and time-efficient manner, serving as a valuable tool for linker chemistry and peptide chemistry.
Poly(hydrazino-phosphine diazide)s (PHPDs): Hybrid Organic-Inorganic Polymers via Polycondensation between PN Cages and Organic Diazides
Authors: Abdollahi Maryam , Welsh Erin , Shayan Mohsen , Olivier Anthony , Wilson-Faubert Noemie , Werner-Zwanziger Ulrike , Nazemi Ali , Laventure Audrey , Chitnis Saurabh
Published: October 2024

Organic polymers generally feature 1-dimensional chains or 2-dimensional rings in their backbones since the strain in small hydrocarbon cages (e.g. cubane) and synthetic challenges limit the availability of 3-dimensional units available as monomers. Inorganic cages are less strained owing to their longer and more ionic bonds, and many can be very accessible, offering an inroad into the minimally explored third dimension that is difficult to study with organic systems. However, only two families of inorganic cages – carboranes and polyhedral oligomeric silsesquioxanes (POSS) – have so far been studied and commercialized to capitalize upon the enhanced mechanical and thermal properties resulting from the use of higher dimensionality backbone components. Further exploration of this fundamentally interesting and potentially valuable parameter space requires development of new inorganic cages that are accessible on large scales, stable under ambient conditions, and polymerizable to give air- and moisture-stable materials. Here we report that a readily-assembled and bench-stable PN cage, P(NMeNMe)3P (1), undergoes clean Staudinger polycondensations with organic diazides (7R) to yield air/water-stable, solution-processable, and film-forming linear poly(trihydrazino-diphosphine diazide)s, PHPDs (8R), as a new family of hybrid organic-inorganic polymers. The solubility of PHPDs in organic or aqueous media can be controlled by choice of diazide and backbone architecture, which we rationally modify to access alternating co-polymers (12R-alt-R’) or multi-block copolymers (12R-block-R’). We also show how a tetraphosphorus cage P4(NMe)6 (2), can be used to crosslinking PHPDs to make more robust materials. Thermal analyses show Tg values for PHPDs that are comparable with rigid π-conjugated polymers (up to 152 °C) and, despite a high nitrogen content (up to 32%) and 3 N-N σ-bonds per repeat unit, decomposition temperatures exceeding 200 °C with char yields up to 60%. These data bear out theoretical predictions of high stability arising from the presence of 3-dimensional units in the backbone. As one potential application area, we show that the high char yields and PN content of a polyether based PHPD (8e) can be leveraged for halogen-free flame-retardancy. These results debut new low-carbon hybrid organic-inorganic polymers with an unusual backbone topology, reveal the design rules for controlling their microstructures and mechanical properties, and lay the foundation for future applied studies with PN cages.
Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift
Authors: Ivanov Stefan
Published: October 2024

Modern virtual high-throughput screening (vHTS) pipelines tend to be overmarketed and undervalidated, with no rigorous studies conclusively demonstrating that every one of their steps reliably adds increasing enrichment atop the baseline random hit rate. Moreover, what little benchmarking studies are available primarily focus on the docking aspect of the pipelines, which is usually only the beginning or near the beginning, and even there, authors tend to use flawed data sets that artificially inflate performance metrics. Herein, we present an alternative method to pipeline validation and data set generation that requires no additional experimental work and expenditure, yet offers negative data that is vastly superior both in terms of quality and quantity to any data set used in vHTS pipeline validation up to now. By randomizing ligands across published experimental structures and generating structural isomers of known binders, we can generate practically unlimited amounts of negative data. Such sets of positive and negative data points match closely in molecular properties and are much more suitable for pipeline validation and have far greater evidentiary value than any of the current sets. Once such sets are generated, they are to be run through any proposed pipeline, assessing performance at every step. We stress the importance of using negative data of adequate quality and quantity in validation studies to definitively and verifiably demonstrate the utility of a given tool or workflow. Our goal is to help distinguish tools and pipelines that truly accelerate hit discovery and lead optimization from ones that promise to do so but actually do not, whereupon academia and industry can begin to tackle the many unaddressed medical needs of the 21st century.
Electrochemical control of heterolytic and homolytic hydrogenation pathways at a palladium surface
Authors: Stankovic Mia , Ge Bowen , Sperryn Jessica , Berlinguette Curtis
Published: October 2024

Here, we use a palladium membrane reactor to investigate hydrogen transfer pathways at a palladium surface. The palladium membrane reactor uses electrochemistry to facilitate the controlled adsorption of hydrogen, sourced from water, into one face of a palladium foil. This hydrogen permeates through the palladium and reacts with unsaturated species in the opposing compartment. The amount of hydrogen loaded into the palladium can be controlled electrochemically to form a well-defined and static PdHx ratio for studying chemical hydrogenation. These static PdHx ratios are otherwise difficult to achieve. We show a preference for homolytic pathways at low current densities and heterolytic hydrogen transfer pathways at higher current densities. We also show reaction conditions that favor hydrogen reacting as either hydrogen radical (H●), proton (H+), or hydride (H–).
Knowledge Discovery from Porous Organic Cages Literature Using a Large Language Model
Authors: Su Yaoyi , Yang Siyuan , Liu Yuanhan , Kai Aiting , Chen Linjiang , Liu Ming
Published: October 2024

Porous organic cages (POCs) are an emerging subclass of porous materials, drawing increasing attention due to their structural tunability, modularity and processibility, with the research in this area rapidly expanding. Nevertheless, it is a time-consuming and labour-intensive process to obtain sufficient information from the extensive literature on organic molecular cages. This article presents a GPT-4-based literature reading method that incorporates multi-label text classification and a follow-up information extraction, in which the potential of GPT-4 can be fully exploited to rapidly extract valid information from the literature. In the process of multi-label text classification, the prompt-engineered GPT-4 demonstrated the ability to label text with proper recall rates according to the type of information contained in text, including authors, affiliations, synthetic procedures, surface area, and the CCDC number of corresponding cages. Additionally, GPT-4 demonstrated proficiency in information extraction, effectively transforming labeled text into concise tabulated data. Furthermore, we built a chatbot based on this database, allowing for quick and comprehensive searching across the entire database and responding for cage-related questions.
PepMNet: A Hybrid Deep Learning Model for Predicting Peptide Properties Using Hierarchical Graph Representations
Authors: Garzon Daniel , Akbari Omid , Bilodeau Camille
Published: October 2024

Peptides are a powerful class of molecules that can be applied to a range of problems including biomaterials development and drug design. Currently, machine learning-based property prediction models for peptides primarily rely on amino acid sequence, resulting in two key limitations: first, they are not compatible with non-natural peptide features like modified sidechains or staples, and second, they use human-crafted features to describe the relationships between different amino acids, which reduces the model’s flexibility and generalizability. To address these challenges, we have developed PepMNet, a deep learning model that integrates atom-level and amino acid-level information through a hierarchical graph approach. The model first learns from an atom-level graph and then generates amino acid representations based on the atomic information captured in the first stage. These amino acid representations are then combined using graph convolutions on an amino acid-level graph to produce a molecular-level representation, which is then passed to a fully connected neural network for property prediction. We evaluated this architecture by predicting two peptide properties: chromatographic retention time (RT) as a regression task and antimicrobial peptide (AMP) as a classification task. For the regression task, PepMNet achieved an average R² of 0.980 across eight datasets, which spanned different dataset sizes and three liquid chromatography (LC) methods. For the classification task, we developed an ensemble of five models to reduce overfitting and ensure robust classification performance, achieving an area under the receiver operating curve (AUC-ROC) of 0.978 and an average precision of 0.981. Overall, our model illustrates the potential for hierarchical deep learning models to learn peptide properties without relying on human engineering amino acid features.
Advancing non-atom-centered basis methods for more accurate interaction energies: benchmarks and large-scale applications
Authors: Lőrincz Balázs , Nagy Péter
Published: October 2024

Recent advances in local electron correlation approaches enable the relatively routine access to CCSD(T) [that is coupled cluster (CC) with single, double, and perturbative triple excitations] computations for molecules of a hundred or more atoms. Here, approaching their complete basis set (CBS) limit becomes more challenging due to extensive basis set superposition errors, often necessitating the use of large atomic orbital (AO) basis sets with diffuse functions. Here, we study a potential remedy in the form of non-atom-centered or floating orbitals (FOs). FOs are still rarely employed even for small molecules due to the practical complication of defining their position, number, exponents, etc. The most frequently used FO method thus simply places a single FO center with a large number of FOs toward the middle of non-covalent dimers, however, a single FO center for larger complexes can soon become insufficient. A recent alternative uses a grid of FO centers around the monomers with a single s function per center, which is currently only applicable for H, C, N, and O atoms. Here, we build on the above advantages and mitigated some drawbacks of previous FO approaches by using a layer of FO centers and 4–9 FOs/center for each monomer. Thus, a double layer of FOs are placed between the interacting subsystems. When extending the double-ζ AO basis with this double layer of FOs, the quality of conventional augmented double-ζ or conventional triple-ζ AO bases can be reached or surpassed with less orbitals, leading to few tenths of a kcal/mol basis set errors for medium-sized dimers. This good performance extends to larger molecules (showed here up to 72 atoms), as efficient local natural orbital (LNO) CCSD(T) computations with only double-ζ AO and 4 FOs/center FO bases matches our LNO-CCSD(T)/CBS reference within ca. 0.1 kcal/mol. These developments introduce FO methods to the accurate modeling of large molecular complexes without limitations to atom types by further accelerating efficient correlation calculations, like LNO-CCSD(T).
Inteligencia Artificial Generativa (IAG) en la educación matemática
Authors: Bonilla Marín Andrés , Márquez Díaz Jairo Eduardo , Benavides Ramírez Luis Gonzalo , Gutiérrez Arévalo Fabián Rodrigo
Published: October 2024

Actualmente la Inteligencia Artificial Generativa (IAG) está revolucionando la forma en como los estudiantes aprenden o son educados, ya que, desde la aparición comercial de la IAG, aplicaciones como ChatGPT, Bing, Bard, Llama2, Claude 2, Perplexity, u otras han sido usadas, principalmente por parte de los estudiantes, para resolver problemas en el campo de la educación. Ante este hecho, se hace necesario desde la academia, buscar mecanismos o métodos que incluyan estas nuevas tecnologías para la enseñanza y el aprendizaje del conocimiento de todas las ramas de la educación; siendo así, desde la Universidad de Cundinamarca se busca analizar el impacto que puede generar el uso de la IAG en la educación matemática, tomando como caso de estudio el curso de cálculo multivariado. Por lo anterior, mediante la aplicación de la “Guía operativa de prompt engineering para la enseñanza del cálculo multivariado” y la “Guía reflexiva sobre el impacto de la Inteligencia Artificial en la educación superior”, se busca orientar la forma en la cual se desarrolla la práctica de la enseñanza y aprendizaje del cálculo en el aula de clase, con apoyo de la IAG. Se ha planteado enseñar al estudiante como generar Prompts efectivos que permiten interactuar con criterio y de forma hábil con la IAG, evitando las llamadas “alucinaciones en la IAG”, que son respuestas no adecuadas a la realidad; igualmente, se busca orientar al docente en el uso de la IAG para la formulación de problemas, creación de actividades, diseño de evaluaciones y la rubrica que puede tomar para realizar las calificaciones. Como resultado preliminar de este estudio, se realizó una comparación de la percepción que tienen los estudiantes al desarrollar un curso con apoyo de la IAG, en contraste con un curso tradicional, donde no se usa este apoyo. Como conclusión parcial se entrega un análisis y una reflexión acerca del uso efectivo de la IAG, junto con sus ventajas y desventajas en el campo de la educación matemática.
Incorporación de infraestructura como servicio – IAAS, en procesos de enseñanza aprendizaje para redes de quinta generación – 5G
Authors: Arcila Pineda Claudia Tatiana , Martinez Ardila Santiago , Monedero Ortiz David Alejandro , Campo Muñoz Wilmar Yesid
Published: October 2024

La migración hacia las redes móviles de Quinta Generación (5G) está en pleno desarrollo a nivel mundial. Por consiguiente, resulta esencial que las universidades preparen a los futuros ingenieros para que estén capacitados dentro del mercado laboral, en comprender, diseñar e implementar las nuevas arquitecturas de red que estas tecnologías demandan. En el marco de este escenario, el programa de Ingeniería Electrónica de la Universidad del Quindío se encuentra frente a un nuevo desafío en su proceso formativo debido a la evolución de las arquitecturas de redes de datos hacia el ámbito del software, para las plataformas de núcleos de red bajo los estándares de la 5G. En esta propuesta para los procesos de enseñanza-aprendizaje-conocimiento, se ha optado por OpenAirInterface5G debido a su naturaleza como proyecto de código abierto. Para garantizar el correcto funcionamiento de los elementos de red, se emplean dos herramientas: UERANSIM y gnbSIM. Para lograr la apropiación de este conocimiento en el ámbito académico de las telecomunicaciones, se crean diferentes escenarios que permiten contrastar la teoría con la práctica. Estos escenarios se dividen en tres etapas: en el Escenario 1, se analiza el funcionamiento del núcleo de red y la respuesta de los usuarios dentro del espacio de gnbSIM; seguido del mismo análisis dentro de la herramienta UERANSIM en el Escenario 2; y, por último, se verifica la interoperabilidad de ambas herramientas en el Escenario 3. Además, se lleva a cabo un análisis del tráfico de red mediante la herramienta Iperf. Por último, se examinan las consolas de control de cada herramienta para adquirir conocimientos en el monitoreo durante todas las etapas del despliegue del núcleo. En conjunto, esta investigación proporciona un enfoque integral para implementar y desplegar redes bajo los estándares de la tecnología 5G, destacando la importancia de la virtualización y las herramientas de emulación y simulación en la verificación de su funcionamiento. Este estudio puede servir como referente para el despliegue exitoso en entornos académicos y para adquirir conocimientos prácticos de escenarios de redes 5G.
YOUTHAICARE: prototipo de aplicativo web para el seguimiento y detención de crisis en la salud mental utilizando Inteligencia Artificial en jóvenes (15-26 años) en la Institución Universitaria de Barranquilla (IUB)
Authors: De Avila Gutierrez Lourdes , Cuesta Novoa Pablo de Jesús , Hernández Tapias Margarita Milena , Orozco Logreira Jonier David
Published: October 2024

El proyecto de investigación se enfoca en el desarrollo de un aplicativo web dirigido a jóvenes universitarios de 15 a 26 años en la Institución Universitaria de Barranquilla, con el propósito de abordar las crisis de salud mental. La iniciativa surge ante la creciente preocupación por el bienestar emocional de esta población, en la que influyen diversos factores como el estrés académico y la falta de acceso a servicios de salud mental. El objetivo principal es crear una herramienta tecnológica que identifique crisis y proporcione apoyo emocional de manera accesible y efectiva. La metodología combina investigación aplicada y descriptiva, utilizando encuestas y entrevistas para recopilar información sobre las necesidades de los usuarios y los procesos de atención de salud mental. Los resultados obtenidos guiarán el diseño y desarrollo del aplicativo, asegurando su utilidad y eficacia para mejorar el bienestar psicológico de los usuarios.