bluuebunny/crossref_metadata_2025_split huggingface dataset:
High‐throughput Docking and Molecular Dynamics Simulations towards the Identification of Novel Peptidomimetic Inhibitors against CDC7
Authors: Makhouri Farahnaz Rezaei , Ghasemi Jahan B. 
Published: July 2018

AbstractInhibition protein‐protein interactions (PPIs) using small molecules, that interfere with the formation of these complexes, modulates critical regulatory pathways and has therapeutic significance. DBF4‐dependent kinase CDC7 is the S‐phase checkpoint pathway target, which plays an important role for a proper response to DNA damage and replicative stress in multiple organisms. Overexpression of CDC7 and its protein regulator DBF4 is highly neurotoxic and promotes cancer and neurodegeneration. In the present study, virtual screening of inhibitor scaffolds mimicking DBF4 pharmacophoric properties was carried out and evaluation of their potential inhibitory activity toward CDC7 was performed using high‐throughput docking and molecular dynamics simulations. The calculations identified five small molecules exhibiting a high affinity to the active site region of the CDC7 protein.
A hybrid ensemble method for improved prediction of slope stability
Authors: Qi Chongchong , Tang Xiaolin 
Published: July 2018

SummaryAccurate prediction of slope stability is a significant issue in geomechanics with many artificial intelligence (AI) techniques being utilised. However, the application of AI has not reached its full potential because of the lack of more robust algorithms. In this paper, we proposed a hybrid ensemble method for the improved prediction of slope stability using classifier ensembles and genetic algorithm. Gaussian process classification, quadratic discriminant analysis, support vector machine, artificial neural networks, adaptive boosted decision trees, and k‐nearest neighbours were chosen to be individual AI techniques, and the weighted majority voting was used as the combination method. Validation method was chosen to be the 10‐fold cross‐validation, and performance measures were selected to be the accuracy, the receiver operating characteristic curve, and the area under the receiver operating characteristic curve (AUC). Grid search and genetic algorithm were used for the hyperparameter tuning and weight tuning respectively. The results show that the proposed hybrid ensemble method has great potential in improving the prediction of slope stability. Compared with individual classifiers, the optimum ensemble classifier achieved the highest AUC value (0.943) and the highest accuracy (0.902) on the testing set, denoting that the predictive performance has been improved. The optimum ensemble classifier with the Youden's cut‐off was recommended for slope stability prediction with respect to the AUC value, the accuracy, the true positive rate, and the true negative rate. This research indicates that the use of the classifier ensembles, rather than the search for the ideal individual classifiers, might help for the slope stability prediction.
Internal Temperature and Pressure and the Rate of Mass Loss from Hand Thrown Smoke Grenades
Authors: Williams Mike R. , Vrcelj Ranko M. 
Published: July 2018

AbstractThe functioning of commercially available coloured smoke grenades were analysed and compared to the underlying physical processes occurring within the pyrotechnic device. Measurements of exit and external temperatures mirrored data acquired of internal temperatures, leading to a strong qualitative correspondence between the sets of measurements. Simple modelling qualitatively describes the burning process, yielding back‐engineering information regarding the types of dyes used within the coloured smokes and shows that these are a good benchmark against which other typical studies ought to be developed. Measurements of internal pressures, coupled with those of the internal temperatures are used to model the mass loss of the grenade. This more complex simulation shows good quantitative correspondence with the experimental mass loss and promises to be the basis for more rigorous studies in the future for any type of pyrotechnic based smoke system.
NIR Fluorescent AzaBODIPY‐Based Probe for the Specific Detection of L–Lysine
Authors: Jiang Xin‐Dong , Yue Shuai , Jia Lei , Li Shuang , Li Congling , Li Qian , Xiao Linjiu 
Published: July 2018

AbstractWith 1‐(5‐chloro‐thiophen‐2‐yl)‐ethanone as the starting material, 3,5‐dichloro‐azaBODIPY 2 was successfully prepared. AzaBODIPY can be modified by nucleophilic monosubstitution with N‐nucleophile at room temperature. Since the previous work on specifically detecting L‐lysine (Lys) is scarce, dichloro‐azaBODIPY 2 is valuable as a probe for detecting Lys. Probe 2 was found to be selective and sensitive to Lys. Moreover, probe 2 can be used to detect Lys in PC3 cells, indicating its potential application for studying the effect of Lys in biological systems.
Synthesis, Characterization and Nanochemistry of Novel Antibacterial Copper (II) Semicarbazone Complexes
Authors: Dhanwe Vaishali P. , Joshi Prasad G. , Kshirsagar Anuraj S. , Dhapte Vividha V. , Khanna Pawan K. 
Published: July 2018

AbstractFirst report on copper (II) complexes (Cu (II)) of unsubstituted cyclic aliphatic semicarbazones is presented. Copper (II) complexes with semicarbazone derivatives of cyclopentanone (C5), cyclohexanone (C6), cycloheptanone (C7) and cyclooctanone (C8) are synthesized and characterized by physico‐chemical techniques such as melting point, Ultra Violet‐Visible, Diffuse Reflectance (UV‐Vis‐DRS), Fourier Transform Infra Red (FTIR), FT‐Raman, proton nuclear magnetic resonance (1HNMR) spectroscopy and Mass spectrometry. The electrochemical behavior of the complexes was studied using cyclic voltammetry revealing Cu (II) to Cu (I) redox couple. The molar conductance study of copper complexes showed non‐electrolytic nature. As‐synthesized ligands and their complexes were evaluated against gram ‐ve bacteria Escherichia coli. The antibacterial results of the ligands and complexes were compared. The copper complexes were found more effective against bacterial growth than ligands. As‐synthesized cyclooctanone copper complex (CC8) was successfully employed as precursor for synthesis of copper oxide nanoparticles and its fromation was confirmed by UV‐Visible spectroscopy and XRD analysis.
Sulfur‐Assisted Deprotection of Methylene Nitrile Group: One‐Pot Synthesis of 4‐Substituted‐2H‐1,2,3‐triazoles
Authors: Nagesh Hunsur Nagendra , Singireddi Srinivasarao , Suresh Amaroju , Nizalapur Shashidhar , Murugesan Sankaranarayanan , Kanneboina Kumar , Kumar Naresh , Sekhar Kondapalli Venkata Gowri Chandra 
Published: July 2018

AbstractAn operationally simpler one‐pot synthesis of 4‐substituted‐2H‐1,2,3‐triazole is demonstrated by unusual deprotection of methylene nitrile group using elemental sulfur. The strategy involves click reaction followed by deprotection of methylene nitrile group using elemental sulfur. Broad functional group tolerance with good to excellent yielding method has been developed. Also, N‐acyl‐cyclopentyl and hexyl amide 1,2,3‐triazole derivatives 6 m and 6 n were evaluated for their in vitro quorum sensing inhibition (QSI) activity against P. aeruginosa. Compounds 6 m and 6 n exhibited significant QSI activity with 49.7% and 50.7% in P. aeruginosa MH602 at 250 μM, respectively. We also report in vitro toxicity of these compounds against human embryonic kidney cell line. 6 m and 6 n are found to be less toxic in HEK 293 cell line.
Data assimilation in the geosciences: An overview of methods, issues, and perspectives
Authors: Carrassi Alberto , Bocquet Marc , Bertino Laurent , Evensen Geir 
Published: July 2018

We commonly refer to state estimation theory in geosciences as data assimilation (DA). This term encompasses the entire sequence of operations that, starting from the observations of a system, and from additional statistical and dynamical information (such as a dynamical evolution model), provides an estimate of its state. DA is standard practice in numerical weather prediction, but its application is becoming widespread in many other areas of climate, atmosphere, ocean, and environment modeling; in all circumstances where one intends to estimate the state of a large dynamical system based on limited information. While the complexity of DA, and of the methods thereof, stands on its interdisciplinary nature across statistics, dynamical systems, and numerical optimization, when applied to geosciences, an additional difficulty arises by the continually increasing sophistication of the environmental models. Thus, in spite of DA being nowadays ubiquitous in geosciences, it has so far remained a topic mostly reserved to experts. We aim this overview article at geoscientists with a background in mathematical and physical modeling, who are interested in the rapid development of DA and its growing domains of application in environmental science, but so far have not delved into its conceptual and methodological complexities.This article is categorized under:

Climate Models and Modeling > Knowledge Generation with Models
Helical Polyacetylenes Induced via Noncovalent Chiral Interactions and Their Applications as Chiral Materials
Authors: Maeda Katsuhiro , Yashima Eiji 
Published: July 2018

Abstract
Construction of predominantly one-handed helical polyacetylenes with a desired helix sense utilizing noncovalent chiral interactions with nonracemic chiral guest compounds based on a supramolecular approach is described. As with the conventional dynamic helical polymers possessing optically active pendant groups covalently bonded to the polymer chains, this noncovalent helicity induction system can show significant chiral amplification phenomena, in which the chiral information of the nonracemic guests can transfer with high cooperativity through noncovalent bonding interactions to induce an almost single-handed helical conformation in the polymer backbone. An intriguing "memory effect" of the induced macromolecular helicity is observed for some polyacetylenes, which means that the helical conformations induced in dynamic helical polyacetylene can be transformed into metastable static ones by tuning their helix-inversion barriers. Potential applications of helical polyacetylenes with controlled helix sense constructed by the "noncovalent helicity induction and/or memory effect"’ as chiral materials are also
described
Litigating Honor, Defamation, and Shame in Southern Rhodesia
Authors: Shutt Allison K. 
Published: July 2018

Abstract:This article reviews the history of defamation cases involving Africans in Southern Rhodesia. Two precedent-setting cases, one in 1938 and the other in 1946, provided a legal rationale for finding defamation that rested on the ability of litigants to prove they had been shamed. The testimony and evidence of these cases, both of which involved government employees, tracks how colonial rule was altering hierarchy and changing definitions of honor, often to the bewilderment of the litigants themselves. Importantly, both cases concluded that African employees of the state deserved special protection from defamation. The article then traces how the rules and ambiguities resulting from the legal logic of the 1938 and 1946 cases gave a wider group of litigants such as clerks, police, clergy, and teachers room to maneuver in the courtroom where they also claimed their professional honor. Such litigants perfectly understood the expectations of the court and performed accordingly by recounting embarrassing, even painful, experiences, all to validate their personal and professional honor in court. Such performances raise the question of how we might use court records to write a history of the emotional costs to people who used astute strategies that rested on dishonorable revelations to win their cases.
Variation of the band structure in DKDP crystal excited by intense sub-picosecond laser pulses
Authors: Peng Xiaocong , Zhao Yuanan , Wang Yueliang , Cao Zhen , Hu Guohang , Shao Jianda 
Published: July 2018

The nonlinear absorption (NLA) properties of potassium dideuterium phosphate crystals at 515 nm under different excitation laser intensities are investigated with the Z-scan technique. Two critical intensities are highlighted: the critical intensity for exciting the NLA and the critical intensity of the multiphoton absorption mechanism transition. Experimental results indicate the existence of defect states located in the band gap, which can be manipulated by varying laser intensity. A model based on the change of multiphoton absorption mechanism induced by the transformation of defect species is proposed to interpret the experiments. Modeling results are in good agreement with the experiment data.
Characteristics and Outcomes of Patients in Rehabilitation with Hip Fracture: A Retrospective Chart Review
Authors: Anders Erica , Laskey Wendy , Milne-Gibson Catherine , Pynenburg Brendan , Wong Chelsea , Berall Anna , Jones Nancy , Mendelson Debbie , Jaglal Susan 
Published: July 2018

RÉSUMÉDeux voies de réadaptation sont utilisées dans les cas de fractures de la hanche : la voie de courte durée avec tolérance élevée (CDTÉ) et celle de longue durée avec basse tolérance (LDBT). Cette étude a examiné les caractéristiques et les résultats de patients en CDTÉ et LDBT qui étaient associés avec la durée du séjour à l’hôpital (DSH) et la destination après le congé de l’hôpital (DC). Un examen rétrospectif des dossiers médicaux des patients opérés pour une fracture de la hanche a été réalisé après leur chirurgie. Les données démographiques, fonctionnelles et liées à la santé de ces patients ont été collectées. Des analyses statistiques ont été effectuées afin d’évaluer les différences entre les caractéristiques des patients en CDTÉ (n =73) et en LDBT (n =57), et leurs liens avec leur DSH et DC. Les patients en LDBT étaient plus âgés et leur niveau d’autonomie pré-fracture pour le bain et les activités instrumentales de la vie quotidienne était plus faible. Les résultats de ces patients pour la Mesure de l’indépendance fonctionnelle (MIF) à l’admission étaient aussi plus faibles, et leur taux de comorbidités, plus élevé. Des scores MIF plus élevés à l’admission pour les patients en CDTÉ et une évolution plus marquée des scores MIF pour les patients LDBT étaient associés à la destination « maison » après le congé de l’hôpital. Le taux de diabète chez les patients en LDBT et un score MIF plus faible étaient liés à une DSH plus longue.
Yellow-naped AmazonAmazona auropalliatapopulations are markedly low and rapidly declining in Costa Rica and Nicaragua
Authors: WRIGHT TIMOTHY F. , LEWIS THOMAS C. , LEZAMA-LÓPEZ MARTÍN , SMITH-VIDAURRE GRACE , DAHLIN CHRISTINE R. 
Published: July 2018

SummaryAccurate assessments of population sizes and trends are fundamental for effective species conservation, particularly for social and long-lived species in which low reproductive rates, aging demographic structure and Allee effects could interact to drive rapid population declines. In the parrots (Order Psittaciformes) these life history characteristics have combined with habitat loss and capture for the pet trade to lead to widespread endangerment, with over 40% of species classified under some level of threat. Here we report the results of a population survey of one such species, the Yellow-naped Amazon,Amazona auropalliata, that is classified as ‘Endangered’ on the IUCN Red List. We conducted a comprehensive survey in June and July of 2016 of 44 night roosts of the populations in contiguous Pacific lowlands of northern Costa Rica and southern Nicaragua and compared numbers in Costa Rica to those found in a similar survey conducted in June 2005. In 2016 we counted 990 birds across 25 sites surveyed in Costa Rica and 692 birds across 19 sites surveyed in Nicaragua for a total population estimate of only 1,682 birds. Comparisons of 13 sites surveyed in both 2005 and 2016 in Costa Rica showed a strong and statistically significant decline in population numbers over the 11-year period. Assessment of group sizes approaching or leaving roosts indicated that less than 25% of groups consisted of three or more birds; there was a significantly higher proportion of these putative family groups observed in Nicaragua than Costa Rica. Taken together, these results are cause for substantial concern for the health of this species in a region that has previously been considered its stronghold, and suggest that stronger conservation action should be undertaken to protect remaining populations from capture for the pet trade and loss of key habitat.
An improved competence rating scale for CBT Supervision: Short-SAGE
Authors: Reiser Robert P. , Cliffe Tom , Milne Derek L. 
Published: July 2018

AbstractRecent developments have led the UK government to deem clinical supervision ‘essential’ to a safe and effective national health service. Cognitive behavioural therapy (CBT) supervision has been increasingly operationalized and manualized, but there are few psychometrically sound observational instruments with which to measure CBT supervision. This paper reports the factor analysis of a promising 23-item instrument for observing competence in CBT supervision (Supervision: Adherence and Guidance Evaluation: SAGE).N=115 qualified mental health practitioners (supervisors and their supervisees) rated the same supervision session by completing SAGE. A principal components analysis indicated that a two-factor solution, identified as the ‘Supervision Cycle’ and the ‘Supervisee Cycle’ components, accounted for 52.8% of the scale variance and also demonstrated high internal reliability (α = .91 and α = .81, respectively). These findings provide the basis for a shorter, 14-item version of SAGE, clarify the factor structure of SAGE, ease implementation, and afford more succinct feedback. Short-SAGE also improves implementation yield, taking half the time to complete as the original 23-item scale. These conceptual and practical improvements strengthen the role of SAGE as a promising observational instrument for evaluating CBT supervision, complementing self-report assessments of competent CBT supervision with an instrument that can fulfil the distinctive functions that are provided through direct observation.
Keeping metaphor in mind: training therapists in metaphor-enhanced cognitive behaviour therapy
Authors: Mathieson Fiona , Jordan Jennifer , Bennett-Levy James , Stubbe Maria 
Published: July 2018

AbstractOver the last decade, there has been increasing interest in the use of metaphor in cognitive behaviour therapy. However, to date, there has been only very limited research on the use of metaphor in CBT sessions, and no studies which have examined how to train therapists in this skill. The present study is the first in the literature to explore how we might train therapists in metaphor-enhanced CBT. Twelve therapists attended two half-day training workshops, 2 weeks apart. Details of the content of the training workshop are provided. The therapists rated the workshop quality and provided structured self-report ratings and reflections on their ongoing application of learning over a 3-month period which were compared with pre-training ratings. Therapists reported significantly increased awareness of metaphors, with increased confidence in responding intentionally to client metaphors and bringing them into shared conceptualizations. In addition, there were significant increases in reported time spent elaborating on client metaphors, and use of metaphors when conceptualizing with clients. Barriers and solutions to application of learning are discussed.
Contexts and Temporalities in Andrew Abbott's Processual Sociology
Authors: Jouvenet Morgan 
Published: July 2018

Since the 1970s, Andrew Abbott has promoted an original and ambitious project for the social sciences. In particular, he has argued for the development of a “processual sociology” based on precepts first articulated by the Chicago tradition of sociology and in his view somewhat forgotten. Against functionalism, against the “variables paradigm,” he has emphasized the Chicago tradition's focus on patterns of interaction and their contexts, and has deepened our analysis of the local and ever-particular dimensions of social entities by considering their inscription in successive sequences. As well as seeking to formalize these sequences, this vision aims to link processes playing out at different rhythms and levels. As a project it is based on a conception of social life as a “world of events,” where “change is the normal nature of things” and “not something that happens occasionally to stable social actors.” This makes it possible to explain the emergence and durability of social entities (for example, professions and disciplines) in the flow of events. The originality of this approach consists in founding a new institutionalist analysis of social realities on this ontology of perpetual movement.Marked by American pragmatism but also traversed by the question of order and social structures, Abbott's oeuvre offers an original approach to the diversity of contexts and temporalities in processes that, through the intermingling of various “lineages,” constitute social traditions and entities. This article presents Abbott's contextualist theses and the intellectual background against which they emerged. It also considers the place that the processual approach accords to contingency and personhood, factors that enable Abbot to work toward a synthesis of history and sociology.
Environmental radiation alters the gut microbiome of the bank vole Myodes glareolus
Authors: Lavrinienko Anton , Mappes Tapio , Tukalenko Eugene , Mousseau Timothy A , Møller Anders P , Knight Rob , Morton James T , Thompson Luke R , Watts Phillip C 
Published: July 2018

Abstract
Gut microbiota composition depends on many factors, although the impact of environmental pollution is largely unknown. We used amplicon sequencing of bacterial 16S rRNA genes to quantify whether anthropogenic radionuclides at Chernobyl (Ukraine) impact the gut microbiome of the bank vole Myodes glareolus. Exposure to elevated levels of environmental radionuclides had no detectable effect on the gut community richness but was associated with an almost two-fold increase in the Firmicutes:Bacteroidetes ratio. Animals inhabiting uncontaminated areas had remarkably similar gut communities irrespective of their proximity to the nuclear power plant. Hence, samples could be classified to high-radiation or low-radiation sites based solely on microbial community with &gt;90% accuracy. Radiation-associated bacteria had distinct inferred functional profiles, including pathways involved in degradation, assimilation and transport of carbohydrates, xenobiotics biodegradation, and DNA repair. Our results suggest that exposure to environmental radionuclides significantly alters vertebrate gut microbiota.