bluuebunny/crossref_metadata_2025_split huggingface dataset:
GDFold2: A fast and parallelizable protein folding environment with freely defined objective functions
Authors: Mi Tianyu , Xiao Nan , Gong Haipeng 
Published: January 2025

AbstractAn important step of mainstream protein structure prediction is to model the 3D protein structure based on the predicted 2D inter‐residue geometric information. This folding step has been integrated into a unified neural network to allow end‐to‐end training in state‐of‐the‐art methods like AlphaFold2, but is separately implemented using the Rosetta folding environment in some traditional methods like trRosetta. Despite the inferiority in prediction accuracy, the conventional approach allows for the sampling of various protein conformations compatible with the predicted geometric constraints, partially capturing the dynamic information. Here, we propose GDFold2, a novel protein folding environment, to address the limitations of Rosetta. On the one hand, GDFold2 is highly computationally efficient, capable of accomplishing multiple folding processes in parallel within the time scale of minutes for generic proteins. On the other hand, GDFold2 supports freely defined objective functions to fulfill diversified optimization requirements. Moreover, we propose a quality assessment (QA) model to provide reliable prediction on the quality of protein structures folded by GDFold2, thus substantially simplifying the selection of structural models. GDFold2 and the QA model could be combined to investigate the transition path between protein conformational states, and the online server is available at https://structpred.life.tsinghua.edu.cn/server_gdfold2.html.
β2‐Adrenergic Receptor Agonist Clenbuterol Protects Against Acute Ischemia/Reperfusion‐Induced Arrhythmia by Regulation of Akt/eNOS/NO/Cx43 Signaling Pathway
Authors: Fu Jing , Liu Li , Fu Qin , Zeng Xiaoman , Yang Xiaoyan 
Published: January 2025

ABSTRACTVentricular arrhythmias induced by ischemia/reperfusion injury limits the therapeutic effect of early reperfusion therapy for acute myocardial infarction. This study investigated the protective effects of the β2‐adrenergic receptor (β2‐AR) agonist clenbuterol against ischemia/reperfusion‐induced arrhythmias and the underlying mechanism. Anesthetized rats were subjected to 10‐min left coronary artery occlusion and 10‐min reperfusion in vivo. Langendorff‐perfused mice hearts were exposed to 10‐min global ischemia and 10‐min reperfusion. Arrhythmic events were recorded during early reperfusion. Hearts were collected for measuring nitric oxide (NO) concentration and immunoblotting of Connexin 43 (Cx43), endothelial nitric oxide synthase (eNOS), and protein kinase B (Akt). After the ischemia/reperfusion injury in anesthesia rats, clenbuterol markedly reduced the duration and incidence of ventricular tachycardia and ventricular fibrillation, and arrhythmia score, which was abrogated by selective β2‐AR antagonist or Cx43 inhibitor. Furthermore, a marked increase in dephosphorylated Cx43 expression and a decrease in the ratio of phosphorylated Cx43 to total Cx43 were observed after the ischemia/reperfusion injury. Mechanistically, clenbuterol increased the phosphorylation of e‐NOS and NO concentration, while L‐NAME abolished Cx43 phosphorylation and the protective effect of clenbuterol. Clenbuterol also promoted Akt phosphorylation, and blockade of Akt inhibited eNOS phosphorylation and NO production, as well as Cx43 phosphorylation and protective effect of clenbuterol. The present study elucidates that β2‐AR stimulation activates the Akt/eNOS signaling pathway, augments NO bioavailability, maintains Cx43 phosphorylation, and prevents Cx43 remodeling, ultimately attenuating arrhythmia induced by ischemia/reperfusion.
Off‐Diagonal Ramsey Numbers for Slowly Growing Hypergraphs
Authors: Mattheus Sam , Mubayi Dhruv , Nie Jiaxi , Verstraëte Jacques 
Published: January 2025

ABSTRACTFor a k‐uniform hypergraph and a positive integer , the Ramsey number denotes the minimum such that every ‐vertex ‐free ‐uniform hypergraph contains an independent set of vertices. A hypergraph is slowly growing if there is an ordering of its edges such that for each . We prove that if is fixed and is any non‐k‐partite slowly growing ‐uniform hypergraph, then for ,
In particular, we deduce that the off‐diagonal Ramsey number is of order , where is the triple system . This is the only 3‐uniform Berge triangle for which the polynomial power of its off‐diagonal Ramsey number was not previously known. Our constructions use pseudorandom graphs and hypergraph containers.
In‐Silico Screening, Molecular Dynamics, and DFT Analysis of ZINC and ChEMBL Library Compounds for SARS‐CoV‐2 Main Protease Inhibition
Authors: Verma Soumya , Dubey Amit , Singh Rashika , Tayade Rajratna , Mishra Vipin Kumar 
Published: January 2025

AbstractAlthough COVID‐19 is no longer classified as a global emergency, the emergence of SARS‐CoV‐2 variants highlights the urgent need for antiviral drug discovery. This study identifies potent inhibitors of the SARS‐CoV‐2 main protease, supporting future preparedness and advancing antiviral strategies. Using experimental drugs from the ZINC and ChEMBL libraries, a systematic workflow combining SwissSimilarity‐based screening, molecular docking, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations was employed for robust candidate assessment. Five potential inhibitors, sharing a 4‐(2‐pyrimidin‐4‐yl)‐morpholine motif, were identified. Among them, Apilimod, known for its immunomodulatory properties, showed promising efficacy against viral replication in prior studies. Detailed interaction dynamics were analyzed through 2.5 microseconds of MD simulations (500 ns per complex), revealing critical insights into the stability, binding modes, and conformational dynamics of the drug‐protein complexes. MM/PBSA binding free energy calculations further demonstrated Apilimod’s superior binding affinity compared to other candidates. These findings highlight the therapeutic potential of Apilimod and its structural analogs as promising SARS‐CoV‐2 antivirals. By leveraging advanced computational techniques, this study provides valuable insights for combating COVID‐19 and addressing future viral threats.
Sustainable Synthesis of 1,4‐Disubstituted Piperazines Using Concentrated Solar Energy for Reductive Amination
Authors: Chikane Santosh S. , Patil Pranit B. , Kudale Pawan R. , Arote Nitin D. , Shinde Yogesh H. , Pinjari Dipak V. 
Published: January 2025

AbstractReductive amination plays a crucial role in synthetic chemistry due to its widespread applications in pharmaceuticals, agrochemicals, specialty chemicals, and the general synthesis of amines. In the context of sustainable processes, our study harnessed concentrated solar radiation (CSR) as a renewable energy source to develop an energy‐efficient reductive amination of aromatic aldehydes using sodium triacetoxyborohydride to synthesize 1,4‐disubstituted piperazines. A range of piperazines, including pharmaceutical compounds such as Cinnarizine, Flunarizine, Clocinizine, and Teneligliptin intermediate, were synthesized on a gram scale. This method produced faster reactions (10–25 minutes), higher yields (78–94%), and a significant reduction in energy consumption (85–95%). Melting point, FT‐IR, and 1H NMR were used to characterize all produced compounds.
Workplace Violence Is Home Now for Healthcare Workers: Spillover Theory Perspective
Authors: Rehman Wali ur , Bilal Atif , Allen Matthew 
Published: January 2025

ABSTRACTIn recent years, workplace violence has become an escalating concern, particularly within the healthcare sector. Healthcare workers, who dedicate their lives to caring for others, are increasingly facing violence within their workplaces as evidenced by existing studies. However, literature overlooks complex associations between workplace violence, workplace stress, and domestic violence and stress. This article explores the phenomenon of workplace violence among healthcare workers through the lens of Spillover Theory and investigates impact of workplace violence on domestic stress with single and sequential mediation of workplace stress and domestic violence. Our findings of MEDTHREE analysis of time‐lagged data indicate that individuals who experience workplace violence are more likely to exhibit stress, which ultimately becomes a cause of domestic violence. The study highlights how spillover theory can help to explain how workplace violence can trigger violence and stress in the home environment. The research highlights the need for a support system and targeted interventions to address the issue of workplace violence to mitigate its spillover effects into domestic violence. With the help of the findings, the organisational decision makers can develop comprehensive strategies to mitigate the harmful consequences of the workplace violence to provide safe and healthy environment at work and home settings.
Photo‐enhanced UiO‐66/Au Nanoparticles with High Phosphatase‐Like Activity for Rapid Degradation and Detection of Paraoxon
Authors: Wen Yating , Xu Weiqing , Jiang Wenxuan , Yang Wenhong , Liu Mingwang , Wu Yu , Fang Qie , Tang Yinjun , Li Fang , Hu Liuyong , Gu Wenling , Zhu Chengzhou 
Published: January 2025

AbstractThe severe environmental and human health hazards posed by organophosphorus compounds underscore the pressing need for advancements in their degradation and detection. However, practical implementation is impeded by prolonged degradation durations and limited efficiency. Herein, an effective interfacial modification approach is proposed involving the integration of photoactive Au nanoparticles (NPs) onto metal–organic frameworks, resulting in the synthesis of UiO‐66/Au NPs exhibiting enhanced hydrolysis activity under light excitation. Under illumination, UiO‐66/Au NPs trigger rapid hydrolysis of ethyl‐paraoxon within a mere 10‐min timeframe, yielding a discernible colorimetric response indicative of extensive hydrolysis. Mechanistic analyses reveal that Au NPs elevate the local catalytic microenvironment temperature of UiO‐66/Au NPs under light exposure, facilitating photo‐induced charge transfer that enhances the affinity between the Zr6 clusters within UiO‐66/Au NPs and the hydrolytic substrate. These cooperative mechanisms significantly boost the hydrolytic efficiency of UiO‐66/Au NPs, resulting in a remarkable 17.8‐fold enhancement in catalytic performance. Leveraging the superior photo‐enhanced hydrolytic capabilities of UiO‐66/Au NPs, a colorimetric sensor is developed for the rapid degradation and detection of ethyl‐paraoxon, offering a practical and effective solution for addressing the degradation and detection challenges associated with organophosphorus compounds.
High‐Density CuBi2O4 Photocathodes Using Well‐Textured Buffer Layers and Their Unassisted Solar Hydrogen Production Performances
Authors: Choi Ji Hoon , Jeong Ji Hye , Lee Hak Hyeon , Kim Dong Su , Lee Kun Woong , Yang Won Seok , Byeon Jee Won , Han Jae‐Hee , Cho Hyung Koun 
Published: January 2025

AbstractSolar hydrogen production using photoelectrochemical (PEC) cells requires the selection of cost‐effective materials with high photoactivity and durability. CuBi2O4 photocathodes possess an appropriate bandgap for efficient hydrogen production. However, their performance is limited by poor charge transport and interface voids formed due to the porous structure during annealing, which complicates the deposition of passivation overlayers. To address this, effective suppression of the porous structure in CuBi2O4 is essential. Here, the study proposes the strategic use of an Sb‐Cu2O buffer layer with a uniform (111) crystal orientation prior to the electrodeposition of Cu‐Bi‐O. This buffer layer facilitates 2D film growth during electrodeposition, enhancing Cu supply via out‐diffusion from the buffer during annealing. Moreover, the uniform orientation of the buffer layer promotes the crystallization of CuBi2O4, significantly improving charge transport efficiency. By incorporating an Al‐ZnO/TiO2 overlayer, the study achieves a photocurrent of 2.56 mA cm−2 at 0 VRHE and an onset potential of 1.04 VRHE, with excellent stability exceeding 60 hours. In a glycerol oxidation reaction coupled with hydrogen production, an unassisted PEC cell with a BiVO4 photoanode demonstrates the highest H2 production (750.5 µmol cm−2) among Cu‐based ternary oxides, with 97% Faradaic efficiency over 20 hours while producing DHA, and formic acid.
Process‐Technology Fit Decisions: Evidence From an Expert Panel and Case Studies
Authors: Ahmad Tahir , Van Looy Amy 
Published: January 2025

ABSTRACTBusiness process management (BPM) combined with new technologies can trigger both incremental and disruptive improvements in how organizations operate. More specifically, today's fourth industrial revolution can bring rapid changes in an organization's process dynamics. Our study explores differences between possible process‐technology “fit” and “unfit” situations in BPM innovative projects. We extend relevant past studies and theories using a mix of qualitative techniques consisting of expert panel interviews and a case design using two field studies. Our findings reveal that, although alternative process‐technology “fit” and “no‐fit” situations exist, elements such as creativity, efficiency, integration, user friendliness, and proper task monitoring turn out to be the most promising factors to gain a process‐technology fit. Novelty in our work includes discovering “fit” and “no‐fit” factors in terms of process‐technology alignment, and the development of a decision framework with a generic set of suggestions for BPM practitioners and decision makers. Our mixed‐method approach is based on qualitative results by emphasizing in‐depth insights and lessons learned rather than building a generalizable theory. We intend to guide managers and decision makers to help them think about possible directions, as suggested by our experts and case participants at the time of their technology adoption in a BPM context.
B2B Service Innovation: How Business Customers Perceive Firm Innovativeness
Authors: Mehran Javaneh , Kristensson Per 
Published: January 2025

Abstract
Both academia and industry unanimously agree on the pivotal role of innovation in driving sustainable economic growth. Business-to-Business (B2B) services constitute a substantial portion of the global economy. The relative magnitude of the B2B market, in comparison with the Business-to-Consumer (B2C) market, is larger in terms of revenues, profits, assets, and overall value. Primarily, innovation in B2B service research has predominantly centered around knowledge and technology within the manufacturing industry, where the commercialization of ideas, in the form of new product development, is deemed as innovation. More precisely, B2B innovations have undergone analysis and discussion across various dimensions and categories, often with a primary focus on the core product. Generally, a firm-centric perspective has prevailed in defining innovation, while the manner in which customers perceive a firm’s innovativeness has been understated. The objective of this chapter is to propose a framework for categorizing B2B innovation features into six distinct types. By introducing the notion of an innovation dimension continuum, we elucidate how varying degrees of basic, advanced, and ecosystem integration solutions impact business customers’ perception of a firm’s innovativeness.
Service Innovation in Healthcare: Service Today Versus Service Tomorrow
Authors: Samuelsson Peter , Witell Lars , Gottfridsson Patrik , Elg Mattias 
Published: January 2025

Abstract
The growing cost of healthcare services, together with increasing demand, is a major concern for the healthcare sector. Innovation, particularly service innovation, has been put forward as a top priority to address the major challenges of healthcare. But how should a healthcare organization balance the needs of tomorrow through service innovation with the needs of today through high-quality care on a daily basis. What development practices and innovation types need to be implemented to deliver high-quality care, now and in the future? Through combining (a) how to work on service innovation with (b) what creates satisfied patients in healthcare organizations, the current study addresses how to balance quality improvement and service innovation. Our conclusions suggest that there are specific development practices that healthcare organizations need to apply to further develop the care of patients.
Service Management: Evolution and Moving Forward
Authors: Edvardsson Bo , Tronvoll Bård 
Published: January 2025

Abstract
This chapter describes the evolution of service management (SM) from focusing on services as a category of market offerings (as distinct from physical products) to a perspective on value creation. This evolution of SM can be described in three broad periods. The first was when services were understood as unproductive or additions to physical products. Management models from manufacturing and marketing of goods were used, but service organizations could not be managed by using models from manufacturing. This sparked the second period, in which research on service-based concepts and models was grounded in the service encounter, service quality, and customer relations in service organizations. However, no widely accepted view or definition of service and SM was developed during this time. About 20 years ago, in the third period, a new view on service was developed, and this view is still moving SM forward. Service (singular) was understood as a perspective of value creation. The Service-Dominant Logic was born and has developed into a systemic view of understanding service businesses. Recently, a somewhat different view—a practice-theory approach to SM—has been suggested, which still focuses on value creation through service.
Service Management Through Service Platforms and Digitalization
Authors: Tronvoll Bård , Edvardsson Bo 
Published: January 2025

Abstract
This chapter discusses service management from the perspective of the service ecosystem, which includes creating, proposing, and capturing value for all actors involved. Service management is becoming essential due to the increasing importance of the service sector in many economies worldwide and the servitization of manufacturing industries. This chapter highlights the challenges and opportunities for service management in the face of digitization and technological advances, including the emergence of service platforms as a dominant model and tool for service management. The chapter also emphasizes that service platforms should be understood as center-points in the service ecosystem, facilitating supply and demand among several actors. The service platform can also create opportunities for service managers to manage value co-creation effectively, facilitate collaboration, and provide tools and resources to customers. The chapter concludes by discussing the essential management considerations for service management, including multi-actor collaboration and ecosystem transformation.
Value Co-creation Through Collaboration: The Case of Efficient Load Out
Authors: Åkesson Maria , Löfberg Nina , Tronvoll Bård , Nissen Annika 
Published: January 2025

Abstract
Using the case of efficient load out (ELO), a digital solution offered by Volvo Group, this chapter illustrates how activities can lead to a service-oriented value co-creation approach among actors during the development of a digital solution. In particular, activities performed in the ELO project focused on the customer’s process, collaboration, and creating a win-win solution. Adopting these new dimensions of a service-oriented value co-creation approach resulted in outcomes for the actors that were directly involved in the project and for those actors experiencing the result. By broadening the scope from the company to the ecosystem, the digital solution became applicable, and deeper relationships were created with customers. The company gained specific domain competence and increased its competitive advantages.
A Little Bit of That Human Touch: Avoid and Recover Service Failures
Authors: Arsenovic Jasenko , Edvardsson Bo , Tronvoll Bård 
Published: January 2025

Abstract
Managers who handle complaints often assume that customers report all service failure and passively wait for service personnel to resolve the problem solution (i.e., the service recovery). Here, based on decades of service recovery research, we seek to problematize the common conceptualization of a service failure. In particular, we argue for a broader understanding of what constitutes a service failure, encompassing failures that are not necessarily associated with the service provision, but can cause interruptions in the service experience. Using this new understanding of service failures, we outline advice for service managers to consider to avoid causing failures, and optimize their recovery processes by emphasizing the importance of the human service employees.
Engineering Saccharomyces cerevisiae for growth on xylose using an oxidative pathway
Authors: Tanaka Kenya , Yukawa Takahiro , Bamba Takahiro , Wakiya Miho , Kumokita Ryota , Jin Yong-Su , Kondo Akihiko , Hasunuma Tomohisa 
Published: January 2025

Abstract
The fermentative production of valuable chemicals from lignocellulosic feedstocks has attracted considerable attention. Although Saccharomyces cerevisiae is a promising microbial host, it lacks the ability to efficiently metabolize xylose, a major component of lignocellulosic feedstocks. The xylose oxidative pathway offers advantages such as simplified metabolic regulation and fewer enzymatic steps. Specifically, the pathway involves the conversion of xylose into 2-keto-3-deoxy-xylonate, which can be channeled into two distinct pathways, the Dahms pathway and the Weimberg pathway. However, the growth of yeast on xylose as the sole carbon source through the xylose oxidative pathway has not been achieved, limiting its utilization. We successfully engineered S. cerevisiae to metabolize xylose as its sole carbon source via the xylose oxidative pathways, achieved by enhancing enzyme activities through iron metabolism engineering and rational enzyme selection. We found that increasing the supply of the iron-sulfur cluster to activate the bottleneck enzyme XylD by BOL2 disruption and tTYW1 overexpression facilitated the growth of xylose and the production of ethylene glycol at 1.5 g/L via the Dahms pathway. Furthermore, phylogenetic analysis of xylonate dehydratases led to the identification of a highly active homologous enzyme. A strain possessing the Dahms pathway with this highly active enzyme exhibited reduced xylonate accumulation. Furthermore, the introduction of enzymes based on phylogenetic tree analysis allowed for the utilization of xylose as the sole carbon source through the Weimberg pathway. This study highlights the potential of iron metabolism engineering and phylogenetic enzyme selection for the development of non-native metabolic pathways in yeast.

Key points
• A 1.5 g/L ethylene glycol was produced via the Dahms pathway in S. cerevisiae.

• Enzyme activation enabled growth on xylose via both the Dahms and Weimberg pathways.

• Tested enzymes in this study may expand the application of xylose oxidative pathway.