bluuebunny/crossref_metadata_2025_split huggingface dataset:
3D‐QSAR, Molecular Docking and Molecular Dynamics Analysis of 1,2,3,4‐Tetrahydroquinoxalines as BRD4/BD2 Inhibitors
Authors: Yu Na , Xuan Quan Wen , Li Li Jia , Shu Mao , Wang Rui , Shen Yan , Hua Lin Zhi , Ying Sun Jia 
Published: May 2022

AbstractBRD4 plays an indispensable role in cell cycle regulation, affecting processes such as cell proliferation, apoptosis and transcription. In this article, a three‐dimensional quantitative conformational relationship (3D‐QSAR) was used to investigate the molecular simulations related to 45 tetrahydrooxazole BRD4/BD2 selective inhibitors. 3D‐QSAR models were developed based on two different analytical methods, COMFA and COMSIA. All CoMSIA field combinations were compared together and the best CoMSIA model was selected based on external validation and model prediction results. Both CoMSIA (S+E+H+D (q2=0.808, r2=0.99)) and CoMFA models (q2=0.779;,r2=0.962) predicted the internal and external well. Twenty small molecules with higher inhibitory activity than the template compound were designed by 3D‐QSAR model prediction and quantum chemistry analysis, screened by molecular docking and ADMET methods, and five novel compounds were found to have better predicted activity and binding affinity. Molecular dynamics simulations showed that PRO70, PRO371, TYR428, ASN429 and VAL435 are important residues that can interact with the ligands. Moreover, further structural optimization of the more active candidate compounds will provide an essential theoretical basis of the synthesis and design of novel BRD4/BD2 inhibitors.
On the Influence of a Camphor‐based 1,3‐Diamine Fragment in a Proline‐Based Organocatalyst
Authors: Babkova Mariia , Wilhelm Rene 
Published: May 2022

AbstractMultifunctional C1‐symmetric organocatalysts were prepared incorporating a camphor‐ and a proline‐based moiety. The new catalysts were evaluated in an asymmetric aldol reaction of acetone and aromatic aldehydes. A significant increase in the catalytic activity was found for the new proline analogue with the camphor‐based 1,3‐diamine unit. This new organocatalyst has one free primary amine group next to the secondary amine group of the proline unit. High yields of up to 97 % with good enantioselectivities (83 % ee) were obtained in the aldol reaction between various aromatic aldehydes and acetone in a shorter reaction time compared with (S)‐proline. A camphor‐based prolineamide analogue with a thiourea group was an efficient multifunctional organocatalyst for the aldol reaction of p‐nitrobenzaldehyde and cyclohexanone with 86 % yield and up to 73 % ee. Moreover, matched‐mismatched studies with opposite stereocenters in the camphor‐based 1,3‐diamine fragment revealed a significant influence of this unit on the overall performance of the new organocatalyst.
An automated search‐based test model generation approach for structural testing of model transformations
Authors: Jilani Atif Aftab , Khan Muhammad Uzair , Iqbal Muhammad Zohaib , Usman Muhammad 
Published: May 2022

AbstractModel transformation testing has become crucial as model‐driven engineering has raised the abstraction level for developing software systems. Transformation is written to transform models from one level of abstraction to another, for example, model to model or model to code. A major challenge in testing the transformation is the creation of test models, such that (i) they conform to the source meta‐model (i.e., multiplicities and Object Constraint Language [OCL] constraints on meta‐model) and (ii) they provide coverage of the complete transformation (solving branch conditions for traversing all paths). Manual creation of test models requires a lot of time and effort. Still, the validity of the developed test models cannot be ensured. This paper aims to solve the above challenges using an automated search‐based strategy. The proposed approach is two‐stepped. First, valid test models are generated by solving source meta‐model constraints. Second, the generated models are evolved for achieving the structural coverage of the transformation by solving the branch conditions. A toolset model transformation testing environment (MOTTER) is developed to automate the search‐based solution. The proposed work is empirically evaluated on two case studies using four search algorithms. The result reflects that it successfully generates valid test models for achieving desired structural coverage with high performance on both the case studies.
Raising or folding the bet? Institutional dynamics, family involvement, and the mixed gamble of internationalization
Authors: Banalieva Elitsa R. , Eddleston Kimberly A. , Jiang Joy Ruihua , Santoro Michael D. 
Published: May 2022

AbstractRecognizing that developing economies experience various speeds of reforms and reversals, we investigate how such dynamic institutional changes influence whether firms continue expanding or begin receding from abroad, after having already internationalized. In so doing, we extend the mixed gamble perspective by showing how external institutions impact firms' mixed gamble calculus, and especially that of family versus nonfamily firms. As a result of firms' assessment of potential gains and losses in current versus prospective wealth, the speed of reforms increases while the speed of reversals decreases firms' internationalization scale. These asymmetric effects are further attenuated for firms with higher levels of family involvement.
Comparing gradient boosting machine and Bayesian threshold BLUP for genome‐based prediction of categorical traits in wheat breeding
Authors: Montesinos‐López Osval Antonio , Gonzalez Henry Nicole , Montesinos‐López Abelardo , Daza‐Torres María , Lillemo Morten , Montesinos‐López José Cricelio , Crossa José 
Published: May 2022

AbstractGenomic selection (GS) is a predictive methodology that is changing plant breeding. Genomic selection trains a statistical machine‐learning model using available phenotypic and genotypic data with which predictions are performed for individuals that were only genotyped. For this reason, some statistical machine‐learning methods are being implemented in GS, but in order to improve the selection of new genotypes early in the prediction process, the exploration of new statistical machine‐learning algorithms must continue. In this paper, we performed a benchmarking study between the Bayesian threshold genomic best linear unbiased predictor model (TGBLUP; popular in GS) and the gradient boosting machine (GBM). This comparison was done using four real wheat (Triticum aestivum L.) data sets with categorical traits measured in terms of two metrics: the proportion of cases correctly classified (PCCC) and the Kappa coefficient in the testing set. Under 10 random partitions with four different sizes of testing proportions (20, 40, 60, and 80%), we compared the two algorithms and found that in three of the four data sets, the GBM outperformed the TGBLUP model in terms of both metrics (PCCC and Kappa coefficient). In the larger data sets (Data Sets 3 and 4), the gain in terms of prediction accuracy of the GBM was considerably significant. For this reason, we encourage more research using the GBM in GS to evaluate its virtues in terms of prediction performance in the context of GS.
Laparoscopic adipose‐derived stem cell harvest technique with bipolar sealing device: Outcome in 12 dogs
Authors: Buote Nicole J. 
Published: May 2022

AbstractObjectiveThis study aimed to describe the technique and clinical outcomes in dogs undergoing Laparoscopic Adipose‐Derived Stem Cell Harvest via bipolar sealing device (LADSCHB) for degenerative orthopaedic and neurologic disease.Study DesignDescriptive retrospective case series.AnimalsEleven dogs with orthopaedic disease and one dog with degenerative spinal disease were enrolled in the study.MethodsMedical records of dogs undergoing LADSCHB were reviewed for signalment, weight, reason for the procedure, anaesthesia time, surgery time, other procedures performed, post‐operative pain protocols, incision size, amount of adipose tissue collected, number of viable cells collected, days to discharge, short‐term complications, and owner satisfaction.ResultsThe median weight of the population was 34.2 kg (range 9.2–62 kg), the median surgery time was 39 min (range 15–45 min), mean incision length was 2.5 cm, the median amount of adipose collected was 60 g, and the median number of viable stem cells was 21 million cells. Conversion to open laparotomy was not needed. The most common reason for the harvest was osteoarthritis of the elbow (8/12 cases). Nine cases had other procedures performed at the same time as the harvest. No complications were noted during the procedure or within the post‐operative period. All owners surveyed were satisfied with the laparoscopic harvest procedure.ConclusionsLADSCHB was technically feasible, productive, and not associated with any complications. This procedure was performed rapidly and was paired with other surgical procedures.Clinical SignificanceLADSCHB allows for stem cell harvest with commonly utilized laparoscopic equipment. This surgical technique could lead to the increased ability to treat patients with diseases that benefit from stem cell therapy.
Protonation of Hydrido‐Tetrylenes: H2Elimination vs. Tetrylium Cation Formation
Authors: Keil Philip M. , Hadlington Terrance J. 
Published: May 2022

AbstractWe describe the reactions of amido‐EIIhydride complexes,PhiPDippEH (PhiPDipp={[Ph2PCH2SiiPr2](Dipp)N}−; Dipp=2,6‐iPr2C6H3; E=Ge (5), Sn (6)), towards the oxonium complex [(Et2O)2H][BArF4] (ArF=3,5‐CF3‐C6H3). For5, formation of the dihydro‐tetrylium complex (i. e. [PhiPDippGeH2][BArF4], (7)) is favoured, in contrast to the same reaction for6which selectively leads to H2elimination, furnishing the novel tetryliumylidene [PhiPDippSn][BArF4] (4). The related cationic GeIIcomplex (i. e. [PhiPDippGe][BArF4] (3)) could be accessedviathe often utilised chloride abstraction route with Na[BArF4]. The high Lewis acidity of this species has been demonstrated through the reaction of3towards the nitrogen bases, NH3and 4‐dimethylaminopyridine. In the latter case, a classic donor‐acceptor complex is formed. Conversely, for NH3, the [DippN] fragment of the ligand is intriguingly displaced by [HN], presumably through double proton‐transfer in loss of DippNH2.
The Role of Physical Chemistry as a Theory
Authors: Johnson Benjamin 
Published: May 2022

AbstractPhysical chemistry was a powerful, central tool in the discovery of ammonia synthesis. However, this does not mean the full potential of the theory was (or needed to be) employed to solve the problem. By studying the use of the theory in Haber’s and Nernst’s work, we are able to examine the role physical chemistry played in terms of theoretical and mathematical possibilities versus practical, industrial application.
Dynamic of The Haze
Authors: Johnson Benjamin 
Published: May 2022

AbstractHere we turn to mechanisms of knowledge transfer in the Haze, initially within a paradigm before expanding to cross-paradigm exchanges. Before we do, the reader is reminded of one aspect of the following analysis. The use of theoretical tools to describe the interactions which lead scientists to new ideas or combinations of knowledge can make them appear routine, even as arranged occurrences. This strategy is helpful in reducing complexity to a manageable level.
Between Science and Industry: The Stage of 10–100
Authors: Johnson Benjamin 
Published: May 2022

AbstractHere we consider one type of the dissemination of knowledge originating from science. Beginning with basic scientific research we can look in two directions. One is more fundamental, mathematics. The scientific perspective is one in which the realities of the physical world are used to consider the solutions offered by purely mathematical expressions (equations). If we look in the applied direction, we come to technology and industry. The transition to this stage, assuming the scientific discovery leads to a new technology, is difficult to investigate because it contains a mixture of the elements we have discussed thus far: the dynamics of science and the dynamics of technological innovation and commercial production.
Physical Chemistry: Uniting Two Branches of Science
Authors: Johnson Benjamin 
Published: May 2022

AbstractThe complexity of the chemistry that emerged out of the eighteenth century, especially chemical reactions containing organic compounds, quickly overwhelmed the ability of mechanical theories provided by physics to deal with a large number of bodies involved. These theories had worked well to describe the interactions of objects on our human scale as well as some celestial events, but failed to adequately clarify chemical phenomena. Despite the plausibility of speculation based on atomic principles, efforts to understand chemical processes on these grounds remained largely futile. At the same time, the growing practical and industrial importance of chemical processes meant that an understanding of the physical parameters guiding a chemical reaction was gaining relevance.
Constructing an entangled Unruh Otto engine and its efficiency
Authors: Barman Dipankar , Majhi Bibhas Ranjan 
Published: May 2022

Abstract
Uniformly accelerated frame mimics a thermal bath whose temperature is proportional to the proper acceleration. Using this phenomenon we give a detailed construction of an Otto cycle between two energy eigenstates of a system, consists of two entangled qubits. In the isochoric stages the thermal bath is being provided via the vacuum fluctuations of the background field for a monopole interaction by accelerating them. We find that making of Otto cycle is possible when one qubit is accelerating in the right Rindler wedge and other one is moving in the left Rindler wedge; i.e. in anti-parallel motion, with the initial composite state is a non-maximally entangled one. However, the efficiency greater than that of the usual single qubit quantum Otto engine is not possible. We provide values of the available parameters which make Otto cycle possible. On the other hand, Otto cycle is not possible if one considers the non-maximally entangled state for parallel motion. Moreover, for both initial symmetric and anti-symmetric Bell states we do not find any possibility of the cycle for qubits’ parallel and anti-parallel motion.
Informational needs and predictors of Jordanian breast and colorectal cancer survivors: a national cross-sectional study
Authors: Melhem Samar J. , Nabhani-Gebara Shereen , Kayyali Reem 
Published: May 2022

Abstract
Purpose
To investigate the informational gap and predictors of information-seeking behaviour amongst survivors to inform survivorship planning and supportive cancer services for the population.

Methods
A national cross-sectional survey of breast and colorectal cancer survivors was conducted in 2020 using a representative sample of those diagnosed in 2015/2016 as recruited from Jordan’s Cancer Registry (JCR). Participants responded to a 3-domain questionnaire: background information (9 items); information typologies (13 items) measured on a 5-point Likert scale (from very interested to extremely not interested); timing of developing the information needs (13 items) (ranging from immediately after diagnosis to after recurrence). Logistic regression was used to determine the independent association between demographics and information-seeking behaviour amongst survivors. The chi-square test was employed to examine the association between categorical variables. ANOVA was used to compare the means of interest in cancer-related information between more than two groups.

Results
Results show a relatively high overall information needs amongst survivors (3.68 ± 1.53). The most prevalent typologies were cancer staging (3.77 ± 1.593), treatment options (3.76 ± 1.55), and doctors’ communications (3.73 ± 1.62). ANOVA revealed no statistically significant differences between cancer types. 55.8% of patients desired information immediately after diagnosis and 23.3% developed their needs within 2 months. There was a statistically significant difference across all information typologies and educational attainment, age groups, monthly income, and employment (P < 0.05). Age was the only independent predictor of high information requirements amongst cancer survivors.

Conclusion
Survivors reported high cancer information needs, suggesting that they may have been under-informed. Effective health communication programmes should be implemented to meet the informational needs.
Dosimetric properties of potassium magnesium borate glass doped with copper
Authors: Abdou N. Y. , El-Faramawy Nabil , Abd-Allah W. M. 
Published: May 2022

AbstractThe present article deals with potassium magnesium borate glass activated with copper that was prepared by a melting quenching technique to study the feasibility of this glass as a radiation dosimeter. The prepared glasses were characterized through X-ray diffraction and FTIR spectroscopy and some of the glasses optical and physical parameters have been interpreted. The thermoluminescence properties of the prepared samples were studied, and the results revealed that the potassium magnesium borate doped with 0.07 wt% with copper has the highest thermoluminescent response. The glow curve of potassium magnesium borate doped with 0.07 wt% of copper has seven overlapping peaks with maximum temperatures of 383.09, 400.71, 413.26, 426.59, 445.98, 476.57 and 534.04 K, and the TL-response is linear from 0.11 to 165 Gy. From the present study, the potassium magnesium borate doped with 0.07 mol% from copper may be applicable for measuring the radiation dose.
The Effects of Timing and Order of Government Support Mechanisms for SME Exports
Authors: Tinits Priit , Fey Carl F. 
Published: May 2022

AbstractWhen small and medium-sized enterprises (SMEs) enter export markets, they face liabilities of smallness and foreignness. Their chances of success increase if they receive some support. Thus, many governments provide some export support for SMEs having realized that success in exports helps firm success and creates positive spillovers. We test the efficacy of three such support mechanisms: support for strategic export planning, support for trade fair participation and participation in ministerial visits and compare their relative results in various “time dimensions” (Jones & Coviello, J Int Bus Stud 36(3):284–303, 2005). Unlike past studies, we go beyond testing the effect of one support mechanism and compare the effect of the above different support mechanisms. We also show the importance of considering different dimensions of time – chronological “clock” time, “stopwatch” reference time, time sequence, and effect length time. We found evidence for the benefit of receiving multiple support mechanisms and we explored the sequence of receiving multiple support mechanisms. More specifically, our results suggest that exports are best facilitated by first receiving support to attend a trade fair, then developing an export plan; and then participating a ministerial visit abroad. Also, our study suggests that effect length is an important, previously ignored, dimension of time to consider. Empirically, hypotheses are tested on a longitudinal data set of Estonian SMEs receiving different types of government export support during 2009–2017. The data set was constructed from registry data covering the entire population of Estonian firms.
The Advocacy Coalition Framework: Lessons from Applications in African Countries
Authors: Osei-Kojo Alex , Ingold Karin , Weible Christopher M. 
Published: May 2022

AbstractAlthough the Advocacy Coalition Framework (ACF) emerged in Western democratic contexts, scholars increasingly apply it in other parts of the world to analyze diverse policy topics. These cross-country comparisons have provided a means for advancing comparative research, drawing lessons about policy processes, and offering opportunities to refine the framework. In this paper, we provide an overview of the ACF and its use as an analytical tool for comparative research. Through a systematic literature review, we identified 27 applications in 15 African countries, including democracies, authoritarian governments, and hybrid systems. Based on these applications published in peer-reviewed journals, we explore this illustrated collection of case studies to see how the ACF has been applied outside of Western democracies and to identify strengths and weaknesses of the ACF as a portable framework. These applications confirm the basic postulations of the ACF, but we also identify a few nuances and expectations. Based on these insights, we finally lay out a research agenda and a new generation of questions for applying the ACF in the African context as well as globally.
Responses of selected beetle families (Carabidae, Chrysomelidae, Curculionidae) to non-crop habitats in an agricultural landscape
Authors: Rischen Tamara , Ehringhausen Kim , Heyer Maya , Fischer Klaus 
Published: May 2022

AbstractAgricultural intensification has caused a simplification of agricultural landscapes, accompanied by increasing field sizes and a reduction of non-crop habitats. To mitigate negative impacts of intensification, it is necessary to understand to what extent different non-crop habitats contribute to the maintenance of biodiversity in agroecosystems. Here, we compared the taxonomic diversity of three beetle families among four habitat types—wheat fields, grassy field margins, wildflower-sown areas under power poles, and permanent grassland fallows, in an agricultural landscape in western Germany. Carabidae were caught by pitfall trapping, Chrysomelidae and Curculionidae by suction sampling. We found surprisingly little variation among habitat types, though the rarefied species number tended to be higher in grassland fallows and field margins than under power poles and in wheat fields. Nevertheless, species assemblages differed substantially among habitat types. In Carabidae, grassland fallows were dominated by hygrophilous species with poor dispersal ability as opposed to all other habitat types being dominated by open landscape species with high dispersal ability. In Chrysomelidae and Curculionidae, power pole islands differed from the other habitat types with predominantly open landscape species, whereas wheat fields and grassland fallows were clearly dominated by eurytopic species. Our results thus highlight the need for a combination of different conservation measures for enhancing the functional diversity of beetle assemblages.