bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis and characterization of novel intrinsically fluorescent analogs of cholesterol with improved photophysical properties
Authors: Lehmann Max , Reinholdt Peter , Bashawat Mohammad , Scheidt Holger A. , Halder Senjuti , di Prima Duccio , Kongsted Jacob , Müller Peter , Wessig Pablo , Wüstner Daniel 
Published: November 2023

AbstractLive-cell imaging of cholesterol trafficking depends on suitable cholesterol analogs. However, existing fluorescent analogs of cholesterol either show very different physico-chemical properties compared to cholesterol or demand excitation in the ultraviolet spectral region. We present novel intrinsically fluorescent sterols containing four conjugated double bonds in the ring system and either a hydroxy or a keto group in the C3 position. Synthesis of these probes involves dehydrogenation of 7-dehydrocholesterol using mercury(II) acetate, Swern oxidation/dehydrogenation, and stereoselective Luche reduction. Molecular dynamics simulations and nuclear magnetic resonance spectroscopy reveal that the analog with a 3’-hydroxy-group like cholesterol can condense fatty acyl chains and form hydrogen bonds to water molecules at the bilayer interface. The emission of both probes is red-shifted by 80-120 nm compared to the widely used sterol analogs dehydroergosterol or cholestatrienol. This allows for their imaging on conventional microscopes, as we here show in giant unilamellar vesicles. These experiments reveal a preferred partitioning of both sterol probes into the biologically relevant liquid-ordered phase. In conclusion, we present a synthesis strategy leading to novel intrinsically fluorescent sterol probes with close resemblance of cholesterol. Their improved photophysical properties will allow for live-cell imaging of sterol transport in the future.
Disentangling the mechanisms by which nitrogen enrichment affects consumer damage at different organisational levels
Authors: Mannall Tosca , Daniel Caroline , Alessandrello Vera , Kempel Anne , Allan Eric 
Published: November 2023

AbstractNitrogen enrichment could affect primary consumers by increasing foliar N content (nitrogen-disease hypothesis), by increasing dominance of palatable, fast-growing plants (growth-defence trade-off) or by reducing plant diversity (resource concentration effect). These mechanisms might operate differently at different organizational levels. We tested this in a grassland experiment (PaNDiv), manipulating nitrogen enrichment, plant species richness, fast-slow functional composition, and foliar pathogens. We assessed herbivory and pathogen damage, on focal plant individuals, species, and communities. Plant community characteristics were more important drivers of consumer damage than nitrogen enrichment. Host concentration effects strongly affected pathogens but mostly at the species level. Growth-defence trade-off effects were widespread but frequently emerged from interactions between species (associational effects) or with resource concentration effects, leading to different patterns at species and community levels. Our findings suggest that key mechanisms may operate differently at different organisational levels calling for better understanding of how consumer effects scale across levels.
Improved workflow for untargeted metabolomics and NMR analysis of intracellular and extracellular metabolites isolated from Gram positive and Gram negative bacteria
Authors: Frawley Dean , Velasco-Torrijos Trinidad , Walsh Fiona 
Published: November 2023

AbstractMetabolomics and Nuclear Magnetic Resonance (NMR) spectroscopy have proven to be useful for characterising key metabolome fluctuations in bacteria during stress responses to various environmental agents and antibiotics. However, a number of impediments to current workflows have led to the reduced use of these techniques in microbial research. In this study, we address these limitations and in response have developed a novel1H NMR-based untargeted metabolomics workflow. This method is suitable for use with various bacterial species, reducing the workload in comparison to previously established workflows. Our protocol is simple and reproducible and allows for the isolation of both intracellular (IC) and extracellular (EC) metabolites simultaneously from both Gram (+) and Gram (-) species. This method has been shown to produce consistent results for the ESKAPE pathogensEscherichia coli, Klebsiella pneumoniae, Enterococcus faeciumandStaphylococcus aureus. By using these data as a baseline, future studies involving a myriad of stress conditions can be compared to identify key metabolome differences in each species and to determine the mechanisms utilised by bacteria to respond to stress.
Benchmarking active learning protocols for ligand binding affinity prediction
Authors: Gorantla Rohan , Kubincová Alžbeta , Suutari Benjamin , Cossins Benjamin P. , Mey Antonia S. J. S. 
Published: November 2023

AbstractActive learning (AL) has become a powerful tool in computational drug discovery, enabling the identification of top binders from vast molecular libraries with reduced costs for relative binding free energy calculations and experiments. To design a robust AL protocol, it is important to understand the influence of AL parameters, as well as the features of the datasets on the outcomes. We use four affinity datasets for different targets (TYK2, USP7, D2R, Mpro) to systematically evaluate the performance of machine learning models (Gaussian Process model, Chemprop), sample selection protocols, as well as the batch size based on metrics describing the overall predictive power of the model (R2, Spearman rank, RMSE) as well as the accurate identification of top 2% / 5% binders (Recall, F1 score). Both models have a comparable Recall of top binders on large datasets, but the GP models surpass Chemprop when training data is sparse. A larger initial batch size, especially on diverse datasets, increased the Recall of both models as well as overall correlation metrics. However, for subsequent cycles, smaller batch sizes of 20 or 30 compounds proved to be desirable. Furthermore, the presence of Gaussian noise to the data, up to a certain threshold, still allowed the model to identify clusters with top-scoring compounds. However, excessive noise (<1σ) did impact the model’s predictive and exploitative capabilities.Abstract FigureTOC Graphic
rsofun v5.0: A model-data integration framework for simulating ecosystem processes
Authors: Arán Paredes Josefa , Hufkens Koen , Marcadella Mayeul , Bernhard Fabian , Stocker Benjamin D. 
Published: November 2023

AbstractMechanistic vegetation models serve to estimate terrestrial carbon fluxes and climate impacts on ecosystems across diverse biotic and abiotic conditions. Systematically informing them with data is key for enhancing their predictive accuracy and estimating uncertainty. Here we present the Simulating Optimal FUNctioning {rsofun} R package, providing a computationally efficient and parallelizable implementation of the P-model for site-scale simulations of ecosystem photosynthesis, complemented with functionalities for Bayesian model-data integration and estimation of parameters and uncertainty. We describe a use case to demonstrate the package functionalities for modelling ecosystem gross CO2uptake at one flux measurement site, including model sensitivity analysis, Bayesian parameter calibration, and prediction uncertainty estimation. {rsofun} lowers the bar of entry to ecosystem modelling and model-data integration and serves as an open-access resource for model development and dissemination.
The role of female executives in capital structure decisions: evidence from a Southeast Asian country
Authors: Siregar Muhammad Edo Suryawan , Suherman Suherman , Mahfirah Titis Fatarina , Usman Berto , Zairin Gentiga Muhammad , Kurniawati Herni 
Published: November 2023

Purpose
This study aims to investigate how the presence of female executives on the board affects a company’s capital structure decisions. The critical mass of female executives on the board was also considered to observe their impact on capital structure.

Design/methodology/approach
Samples were taken from nonfinancial sector companies listed on the Indonesia Stock Exchange between 2012 and 2021 (3,707 firm-year observations). Capital structure was measured using four approaches, namely, debt-to-total asset ratio (DAR), debt-to-equity ratio (DER), short-term debt-to-total assets (STD) and long-term debt-to-total assets (LTD). The data were analyzed using panel data regression analysis, including a fixed effects model with clustered standard errors.

Findings
The presence of female executives on the board is significantly negatively related to capital structure as measured by DER and STD. The critical mass of women provided no evidence of a relationship with a firm’s capital structure. Robustness checks were performed, and the results were consistent with those in the main analysis.

Research limitations/implications
Female executives can be appointed to management boards when determining a strategy to achieve the capital structure desired by a company.

Originality/value
This study increases the diversity of research in corporate governance by synthesizing various indicators from female executives into a single study to determine their relationships with companies’ capital structures. In addition, this study stands out by incorporating four distinct indicators for assessing capital structure and diverging from the norm observed in many other studies, many of which rely on just two indicators: DAR and DER. Moreover, it strongly emphasizes the unique economic, legal, social and cultural landscapes of developing countries like Indonesia in comparison to their developed counterparts, particularly Western nations.
Service recovery strategies: mitigating negative word-of-mouth in the hotel industry through enhanced customer engagement
Authors: Sukhu Anupama , Bilgihan Anil 
Published: November 2023

PurposeThe purpose of this research is to investigate the effects of service recovery experiences on customer engagement in negative word-of-mouth (WOM) in the hotel industry and explore the psychological motives and mediating mechanisms driving consumer behavior.Design/methodology/approachA scenario-based experimental design on Qualtrics was used, with a pre-test (N = 200). The main study data were collected using Amazon's Mechanical Turk platform.FindingsFindings reveal that negative service experiences lead to higher engagement in negative WOM compared to positive and satisfactory recovery service experiences. Even well-executed recovery efforts may not completely eliminate negative WOM. The mediating role of emotional responses is substantiated, as heightened negative service experiences result in more intense negative emotional responses, leading to increased engagement in negative WOM.Originality/valueThe study emphasizes the importance of service recovery strategies and the need for businesses to consistently strive for exceptional service quality. It also highlights the complexity of customer reactions to service experiences, suggesting that further research is needed to explore the factors that minimize negative WOM across various service contexts.
Potential applications and benefits of humanoids in the construction industry: a South African perspective
Authors: Ikuabe Matthew , Aigbavboa Clinton , Kissi Ernest 
Published: November 2023

Purpose In most developing countries, the delivery of construction project is still characterised by inefficiencies resulting from the use of outdated methods and techniques, which retards project performance. Hence, the call for the implementation of innovative technologies such as humanoids in the execution of construction projects as it has been proven to be very effective in other sectors while improving productivity and quality of work. Consequently, this study looks at how humanoids can be used in the construction industry and what benefits they can bring.Design/methodology/approach The study employed a quantitative approach underpinned in post-positivist philosophical view using questionnaire as the instrument for data collection. The target respondents were construction professionals, and purposive sampling was used, while a response rate of 62.5% was gotten. The methods of data analysis were mean item score, standard deviation and one-sample t-test.Findings The findings revealed that humanoids can be used in progress tracking, auto-documentation and inspection and surveillance of tasks in construction activities. Also, the most important benefits of using humanoids in construction work were found to be shorter delivery times, fewer injuries and more accurate work.Practical implications The outcome of the study gives professionals and relevant stakeholders in construction and other interested parties' information about the areas where humanoids can be used and their benefits in construction.Originality/value The novelty of this study is that it is a pioneering study in South Africa on humanoids' usage in the construction industry. Also, it expands the existing borderline of the conservation of construction digitalisation for enhanced project execution.
Festival personality, satisfaction and loyalty: the moderating effect of involvement
Authors: Karagöz Deniz , Ramkissoon Haywantee 
Published: November 2023

PurposeThe objective of this study was to examine the relationships among festival personality, satisfaction and loyalty. Also, the study further analyzed the moderation effect of involvement on the relationships between festival personality, satisfaction and loyalty.Design/methodology/approachThe authors adopt a two-stage mixed-method approach. Through a list of brand personality traits from previous research and in-depth interviews with participants of a film festival, festival personality constructs were identified: exceptional, competent, reliable and cozy. The authors then analyzed an integrative model of festival personality, satisfaction, involvement and loyalty from the qualitative findings. A survey with a convenience sample of 279 film festival participants was conducted.FindingsThe findings suggest that festival personality influence satisfaction and loyalty. Furthermore, this study confirms the significant impact of involvement on the relationships between festival personality, satisfaction and loyalty.Originality/valueThis study enables authors to understand the festival personality from the perspective of the visitors and expands the theoretical understanding of how the personality of the festival affects the visitors. The findings of this study suggest that the festival personality can be predictors and determinants of participants' satisfaction and loyalty. Also, this is one of the first attempts to identify the effects of involvement on festival personality and its outcomes. Current research findings demonstrated involvement as a moderator variable in the relationships between festival personality and festival satisfaction and loyalty.
A more grounded view of ‘farmer entrepreneurship’: how Zimbabwean smallholder farmers fundamentally differ in their entrepreneurial behaviours
Authors: Manyise Timothy , Dentoni Domenico , Trienekens Jacques 
Published: November 2023

Purpose
This paper aims to investigate the entrepreneurial behaviours exhibited by commercial smallholder farmers in Zimbabwe, focusing on their socio-economic characteristics, and considers their implication for outcomes of livelihood resilience in a resource-constrained and turbulent rural context.

Design/methodology/approach
The study used survey data collected from 430 smallholder farmers in Masvingo province, Zimbabwe. Using a two-step cluster analysis, the study constructed a typology of farmers based on their entrepreneurial behaviour and socio-economic characteristics.

Findings
The results revealed that commercial smallholder farmers are heterogeneous in terms of their entrepreneurial behaviours. Four clusters were identified: non-entrepreneurial, goal-driven, means-driven and ambidextrous. Beyond their entrepreneurial behaviours, these clusters significantly differ in the socio-economic characterises (gender, age, education levels, farm size, proximity to the market and social connection) and farm performance (seasonal sales per hectare and farm income per hectare).

Research limitations/implications
The typology framework relating farmers’ entrepreneurial behaviours to their socio-economic characteristics and business performance is important to tailor and therefore improve the effectiveness of farmer entrepreneurship programmes and policies. In particular, tailoring farmer entrepreneurship education is crucial to distribute land, finance and market resources in purposive ways to promote a combination of smallholder farmers’ effectual and causal behaviours at an early stage of their farm ventures.

Originality/value
Researchers still know little about which farmers’ behaviours are entrepreneurial and how these behaviours manifest in action during their commercial farm activities. This research leverages effectuation and causation theory to unveil previously overlooked distinctions on farmers’ entrepreneurial behaviours, thereby enhancing a more grounded understanding of farmer entrepreneurship in a resource-constrained context.
Human resource management, absorptive capacity and reverse knowledge transfer
Authors: Barba-Aragón María Isabel , Sanz-Valle Raquel , Sanchez-Vidal María Eugenia 
Published: November 2023

PurposeThe objective of this study is to analyze the process of reverse knowledge transfer (RKT) occurring in multinational companies (MNCs), examining whether headquarters' absorptive capacity and the human resource management (HRM) practices developed by the parent unit influence success.Design/methodology/approachThe data were collected through a questionnaire completed by the human resource manager of multinational company (MNC) headquarters. The analysis has been carried out on a sample of 115 Spanish MNCs by using structural equation models (SEM).FindingsThe results indicate that a parent firm's absorptive capacity positively influences RKT and that, in turn, this absorptive capacity is greater if headquarters implement certain practices of employee staffing, training, participation and performance appraisal.Originality/valueThis study extends existing research on RKT by examining the absorptive capacity of headquarters. Its main contribution is to provide evidence that MNCs can improve their RKT through HRM practices developed by the parent unit. This is original because most studies on RKT focus on HRM practices used by subsidiaries.
Illuminating the path: a methodological exploration of grounded theory in doctoral theses
Authors: Guerrero Puerta Laura , Lorente García Rocío 
Published: November 2023

Purpose This article explores challenges faced by doctoral candidates using grounded theory (GT) in their theses, focusing on coding, theory development and time constraints. It also examines the impact of doctoral committees on GT dissertations, addressing epistemological clashes and the desire for familiarity over novelty.Design/methodology/approach Drawing from a multilevel autoethnography and related literature, this study offers pragmatic solutions and strategies for a seamless research journey.Findings Coding, theory development and time constraints pose universal challenges, requiring mentorship for effective navigation. Addressing committee dynamics is crucial for developing novel theoretical frameworks.Originality/value The article empowers researchers to overcome GT challenges, delving into various positions within the GT paradigm, fostering transparency and facilitating original contributions to their fields.
Circular economy in action: the application of products with recycled content in construction projects – a multiple case study approach
Authors: Shooshtarian Salman , Maqsood Tayyab , Wong Peter S.P. , Caldera Savindi , Ryley Tim , Zaman Atiq , Cáceres Ruiz Ana María 
Published: November 2023

PurposeThe utilisation of products with recycled content (PwRC) in construction projects has been identified as a targeted way to achieve sustainable management of construction and demolition waste resources. However, sustainable applications of these resources are subject to a wide array of factors that demand a thorough investigation. This study, therefore, explores the motivations, barriers and strategies for optimal PwRC uptake using a multiple-case study approach.Design/methodology/approachThis study adopted an interpretive multiple-case study approach. The case studies were selected from recently completed construction projects including two infrastructure projects, one commercial project and one residential project. A series of semi-structured interviews were carried out to collect the data. For each case study, four participants were interviewed; these participants represented design, client, supply and building teams.FindingsThe study revealed the main barriers, motivations and opportunities for adoption of PwRC resources in four construction projects. These factors are believed to influence the utilisation of PwRC to varying extents and/or in diverse ways. The findings also suggest that there is a significant opportunity for stakeholders to adopt more sustainable waste management practices, and the use of institutional drivers can help achieve this goal.Research limitations/implicationsThe primary research contribution of the study lies in proposing three key research directions: investigating regulatory constraints impacting the use of PwRC, addressing supply chain challenges and enhancing quality assurance.Originality/valueThe research has a practical contribution to the industry through a suite of actionable strategies to increase the uptake of PwRC. The strategies are mostly focussed on stakeholders' education, the regulation that supports PwRC and project management planning. The two major motivations – referring to two of the three pillars of sustainability (economy and environment) – provide a basis for organisational changes to ensure achieving sustainability in construction activities.