bluuebunny/crossref_metadata_2025_split huggingface dataset:
Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds
Authors: Ton Anh‐Tien , Gentile Francesco , Hsing Michael , Ban Fuqiang , Cherkasov Artem 
Published: March 2020

AbstractThe recently emerged 2019 Novel Coronavirus (SARS‐CoV‐2) and associated COVID‐19 disease cause serious or even fatal respiratory tract infection and yet no approved therapeutics or effective treatment is currently available to effectively combat the outbreak. This urgent situation is pressing the world to respond with the development of novel vaccine or a small molecule therapeutics for SARS‐CoV‐2. Along these efforts, the structure of SARS‐CoV‐2 main protease (Mpro) has been rapidly resolved and made publicly available to facilitate global efforts to develop novel drug candidates. Recently, our group has developed a novel deep learning platform – Deep Docking (DD) which provides fast prediction of docking scores of Glide (or any other docking program) and, hence, enables structure‐based virtual screening of billions of purchasable molecules in a short time. In the current study we applied DD to all 1.3 billion compounds from ZINC15 library to identify top 1,000 potential ligands for SARS‐CoV‐2 Mpro protein. The compounds are made publicly available for further characterization and development by scientific community.
The substructuring‐based topology optimization for maximizing the first eigenvalue of hierarchical lattice structure
Authors: Wu Zijun , Fan Fei , Xiao Renbin , Yu Lianqing 
Published: March 2020

SummaryThis work presents a generalized substructuring‐based topology optimization method for the design hierarchical lattice structures to maximize the first eigenvalue. In this method, the macrostructure is assumed to be composed of substructures with a common artificial lattice geometry pattern. And two different yet connected scales are considered through a lattice geometry feature parameter. The feature parameter, which can control the material distribution of the substructure, determines the relative density of corresponding substructure. Each substructure is condensed into a super‐element to obtain the associated density‐related matrices. A surrogate model using cubic spline interpolation has been particularly built to map the density to stiffness and mass matrices of condensed super‐elements. The derivatives of super‐element matrices to the associated densities can be evaluated efficiently and accurately. Here, an augmented penalized density for this surrogate model is introduced. And the conventional optimality criteria method is selected as updating method of the density design variables. Numerical examples under two lattice patterns of substructures are shown to validate the correctness and superiority of this substructure‐based topology optimization method.
Back to school with telepresence robot technology: A qualitative pilot study about how telepresence robots help school‐aged children and adolescents with cancer to remain socially and academically connected with their school classes during treatment
Authors: Weibel Mette , Nielsen Martin Kaj Fridh , Topperzer Martha Krogh , Hammer Nanna Maria , Møller Sarah Wagn , Schmiegelow Kjeld , Bækgaard Larsen Hanne 
Published: March 2020

AbstractAimTo explore how an AV1 telepresence robot helps school‐aged children and adolescents with cancer to remain socially and academically connected with their school classes during cancer treatment.DesignQualitative pilot study.MethodsData were collected through semi‐structured interviews with school‐aged children and adolescents (N = 3, 12–14 years) diagnosed with cancer, their parents (N = 3), teachers (N = 2), classmates (12–14 years, N = 15, focus group interviews) and healthcare professionals (N = 4). Participant observation was performed in the child or adolescents' homes and in the classrooms during education participation via an AV1 telepresence robot.ResultsFive themes emerged: expectations, sociality, learning, spatiality and technology. Participants experienced the robots as facilitating social interaction processes with classmates and inclusion in learning activities, reducing their sense of loneliness and lacking behind educationally. Nevertheless, multiple factors determine whether the robot is perceived as exclusive, including the technical functionality of the robot, spatiality in the classroom and mutual expectations of the parties involved.
Psychometric properties of the Spanish version of the mild cognitive impairment questionnaire
Authors: Clement‐Carbonell Violeta , Cabañero‐Martínez María José , Fernández‐Alcántara Manuel , Ruiz‐Robledillo Nicolás , Escribano Silvia , Congost‐Maestre Nereida , Ferrer‐Cascales Rosario 
Published: March 2020

AbstractThe prevalence of mild cognitive impairment (MCI) has significantly increased in recent years. No specific instruments are available in Spanish for assessing health‐related quality of life (HRQoL) in people with MCI. The aim of this study was to adapt transculturally and validate the mild cognitive impairment questionnaire (MCQ) in Spanish people with MCI. A standardized transcultural adaptation process was carried out, and the structural equivalence of the Spanish version of the scale was examined. In addition, we studied the reliability and construct validity of the instrument. The sample comprised 100 people with MCI, with a mean age of 79.5 years. In a confirmatory factor analysis, we found the instrument had a one‐factor structure and adequate internal consistency. Related to the construct validity, we found meaningful relationships with measures of HRQoL and depression. Our results indicate that the Spanish version of the MCQ is a reliable and valid tool for measuring HRQoL in Spanish patients with MCI. The availability of specific tools, such as the MCQ allows nurses to evaluate new intervention strategies to improve the HRQoL of these patients. Furthermore, this scale can be used by researchers and clinicians to improve the standards of care provided to this population.
Effects of fiber content and resorcinol‐formaldehyde‐latex treatment on composite properties of acrylonitrile‐butadiene rubber reinforced with chopped aramid fibers
Authors: Li Zhuo , Li Yingzhe , Wan Sheng , Cheng Junmei , Li Lin , Yue Cong 
Published: March 2020

AbstractThis paper investigated the effects of the fiber content and the resorcinol‐formaldehyde‐latex (RFL) treatment on characteristics and properties of the aramid fiber (AF)/acrylonitrile‐butadiene rubber (NBR) composites. The relationship between the AF/rubber matrix connection and the mechanical properties/wear resistance of the composites was the main focus. Results showed that the RFL treatment on the AFs significantly increased the elongation at break of the composites via improving the interfacial connection. However, samples with high untreated‐AF content showed the highest tensile strength due to the formation of fiber network during stretching. Moreover, the flexible RFL layer was not conducive to the tear strength of the composites. Furthermore, the addition of the AFs significantly improved the wear resistance of the NBR composites via enhancing the hardness and the tear strength, and the RFL coating was effective in further decreasing the wear rate under low load condition via improving the AF/NBR interaction. Under 20 N load condition, the specific wear rate of the composite with 15‐parts per hundred of rubber (phr)coated AFs was 90% and 40% lower than that of the NBR composites without AF and with 15‐phr untreated AFs, respectively.
Ultrasound Acupuncture for Oxaliplatin‐induced Peripheral Neuropathy in Patients With Colorectal Cancer: A Pilot Study
Authors: Chien Andy , Yang Chen‐Chia , Chang Sheng‐Chi , Jan Yi‐Min , Yang Ching‐Hsiang , Hsieh Yueh‐Ling 
Published: March 2020

BackgroundOxaliplatin is frequently used in the treatment of metastatic colorectal cancer. However, peripheral neuropathy is a severe adverse effect of oxaliplatin that may persist and impact quality of life.ObjectiveTo assess the potential effects of ultrasound acupuncture for the alleviation of symptoms related to oxaliplatin‐induced peripheral neuropathy (OIPN) among patients with metastatic colorectal cancer.DesignProspective cohort pilot study.SettingEducation and research hospital.ParticipantsPatients with a diagnosis of stage II‐IV colorectal cancer undergoing oxaliplatin‐based treatment regimens who experienced OIPN symptoms (n = 17).InterventionsPulsed therapeutic ultrasound (1 MHz) at bilateral acupuncture points of PC6, PC7, BL60, and KI1 was administered for 5 minutes per point daily for 12 days.Main Outcome MeasurementsPain Quality Assessment Scale (PQAS), Chemotherapy‐induced Neurotoxicity Questionnaire (CINQ), quantitative touch‐detection threshold, cold‐trigger pain withdrawal latency, and quality of life (EORTC QLQ‐C30) were measured at baseline (day 0), pre‐intervention (day 12, post wash‐out period), post‐intervention (day 24), and final follow‐up (day 54). A P value of less than .05 was considered statistically significant.ResultsScores of PQAS and CINQ significantly improved after ultrasound acupuncture at post‐intervention and follow‐up compared to both baseline and pre‐intervention. Similar trends were also observed for the quantitative sensory testing, where touch‐detection threshold significantly decreased and cold‐trigger pain withdrawal latency significantly increased after ultrasound acupuncture. Patients also showed an improvement on quality of life outcomes as measured by QLQ‐C30 post‐intervention and at follow‐up.ConclusionsUltrasound acupuncture could be an effective intervention for OIPN symptoms for patients with colorectal cancer. However, larger and randomized clinical trials with placebo controls are needed to confirm such effects.
Evaluation of cultural control and resistance‐breeding strategies for suppression of whitefly infestation of cassava at the landscape scale: a simulation modeling approach
Authors: Parry Hazel , Kalyebi Andrew , Bianchi Felix , Sseruwagi Peter , Colvin John , Schellhorn Nancy , Macfadyen Sarina 
Published: March 2020

AbstractBACKGROUNDThe whitefly Bemisia tabaci is an important vector of virus diseases, impacting cassava production in East Africa. To date, breeding efforts in this region have focused on disease resistance. Here we use a spatially‐explicit simulation model to explore how breeding strategies for whitefly resistance will influence the population dynamics of whitefly in the context of regional variation in cassava crop management practices.RESULTSSimulations indicated that regions with a short cropping cycle and two cropping seasons per year were associated with high whitefly abundance. Nymph mortality and antixenosis resistance mechanisms were more effective than mechanisms that lead to longer whitefly development times. When spatial variation was introduced in heterogeneous landscapes, however, negative consequences of the antixenosis effect were observed in fields containing whitefly susceptible varieties, unless the proportion of whitefly resistant variety in the landscape was low (~10%) or the amount of matrix in the landscape was high (~75%).CONCLUSIONWe show the importance of considering cropping regime and landscape management context when developing and deploying whitefly‐resistant cassava varieties. Recommendations differ significantly between regions. There may also be unintended negative consequences of higher whitefly densities for whitefly susceptible varieties if uptake of the new variety in a landscape is high, depending on the mechanism of resistance and the landscape context. Furthermore, we show that in some cases, such as where there is substantial fallow combined with a short single‐season crop, the management characteristics of the existing cropping regime alone may be effective at controlling whitefly populations. © 2020 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Multiplexed Luminescence Oxygen Channeling Immunoassay Based on Dual‐Functional Barcodes with a Host–Guest Structure: A Facile and Robust Suspension Array Platform
Authors: Guo Qingsheng , Wang Yao , Chen Cang , Wei Dan , Fu Jianping , Xu Hong , Gu Hongchen 
Published: March 2020

AbstractThe development of a powerful immunoassay platform with capacities of both simplicity and high multiplexing is promising for disease diagnosis. To meet this urgent need, for the first time, a multiplexed luminescent oxygen channeling immunoassay (multi‐LOCI) platform by implementation of LOCI with suspension array technology is reported. As the microcarrier of the platform, a unique dual‐functional barcode with a host–guest structure composed of a quantum dot host bead (QDH) and LOCI acceptor beads (ABs) is designed, in which QDH provides function of high coding capacity while ABs facilitate the LOCI function. The analytes bridge QDH@ABs and LOCI donor beads (DBs) into a close proximity, forming a QDH@ABs–DBs “host–guest–satellite” superstructure that generates both barcode signal from QDH and LOCI signal induced by singlet oxygen channeling between ABs and DBs. Through imaging‐based decoding, different barcodes are automatically distinguished and colocalized with LOCI signals. Importantly, the assay achieves simultaneous detection of multiple analytes within one reaction, simply by following a “mix‐and‐measure” protocol without the need for tedious washing steps. Furthermore, the multi‐LOCI platform is validated for real sample measurements. With the advantages of robustness, simplicity, and high multiplexing, the platform holds great potential for the development of point‐of‐care diagnostics.
Nature‐based solutions for urban pluvial flood risk management
Authors: Huang Yijing , Tian Zhan , Ke Qian , Liu Junguo , Irannezhad Masoud , Fan Dongli , Hou Meifang , Sun Laixiang 
Published: March 2020

AbstractUrban pluvial flooding now occurs more frequently than it has in past decades, mainly due to an increasing number of extreme precipitation events occurring in the context of a changing climate. To limit the evolving risks of urban pluvial flooding in a more environmentally friendly manner, the research community has recently paid increasing attention to Nature‐Based Solutions (NBS), which are based on new green technologies. To meet the urgent demand for a comprehensive review of the most recent literature, this review conducts a systematic survey of the literature to characterize various NBS adopted in different regions of the world and to elaborate on the benefits and limitations of such NBS. The review highlights the role of NBS in urban flood risk management under ongoing climate change and rapid urbanization. It shows that NBS could effectively mitigate urban flooding caused by high‐frequency precipitation events, with additional economic, ecological, and social benefits. However, NBS are less effective at helping cope with pluvial flooding caused by extreme precipitation events over a short period of time, while gray infrastructures also have limitations as a mitigation measure against extreme pluvial flooding. We thus recommend identifying flood risk management strategies by evaluating the performance of alternative combinations of NBS with gray infrastructures in preventing pluvial flooding in the cities. Finally, recent advances made in the applications of NBS are presented with suggestions (e.g., long‐term monitoring) to improve urban flood adaptive management.This article is categorized under:
Engineering Water > Planning Water
Engineering Water > Sustainable Engineering of Water
Science of Water > Water Extremes
Evaluation of wind power forecasts—An up‐to‐date view
Authors: Messner Jakob W. , Pinson Pierre , Browell Jethro , Bjerregård Mathias B. , Schicker Irene 
Published: March 2020

AbstractWind power forecast evaluation is of key importance for forecast provider selection, forecast quality control, and model development. While forecasts are most often evaluated based on squared or absolute errors, these error measures do not always adequately reflect the loss functions and true expectations of the forecast user, neither do they provide enough information for the desired evaluation task. Over the last decade, research in forecast verification has intensified, and a number of verification frameworks and diagnostic tools have been proposed. However, the corresponding literature is generally very technical and most often dedicated to forecast model developers. This can make forecast users struggle to select the most appropriate verification tools for their application while not fully appraising subtleties related to their application and interpretation. This paper revisits the most common verification tools from a forecast user perspective and discusses their suitability for different application examples as well as evaluation setup design and significance of evaluation results.
Design und Qualitätskontrolle der zahnmedizinischen Untersuchung in der NAKO Gesundheitsstudie
Authors: Holtfreter Birte , Samietz Stefanie , Hertrampf Katrin , Aarabi Ghazal , Hagenfeld Daniel , Kim Ti-Sun , Kocher Thomas , Koos Bernd , Schmitter Marc , Ahrens Wolfgang , Alwers Elizabeth , Becher Heiko , Berger Klaus , Brenner Hermann , Damms-Machado Antje , Ebert Nina , Fischer Beate , Franzke Claus-Werner , Frölich Stefanie , Greiser Halina , Gies Anton , Günther Kathrin , Hassan Lamiaa , Hoffmann W. , Jaeschke Lina , Keil Thomas , Kemmling Yvonne , Krause Gérard , Krist Lilian , Legath Nicole , Lieb Wolfgang , Leitzmann Michael , Linseisen Jakob , Loeffler Markus , Meinke-Franze Claudia , Michels Karin B. , Mikolajczyk Rafael , Obi Nadia , Peters Annette , Pischon Tobias , Schipf Sabine , Schmidt Börge , Völzke Henry , Waniek Sabina , Wigmann Claudia , Wirkner Kerstin , Schmidt Carsten Oliver , Kühnisch Jan , Rupf Stefan 
Published: March 2020

Zusammenfassung
Hintergrund
Karies und Parodontitis sind weltweit hoch prävalente Erkrankungen. Durch ihre Erfassung im Rahmen der NAKO Gesundheitsstudie können Assoziationen zwischen oralen und systemischen Erkrankungen untersucht werden.

Fragestellung
In einer ersten Qualitätsanalyse zur Halbzeit der NAKO-Basiserhebung wird die Plausibilität der zahnmedizinischen Ergebnisse überprüft. Es werden Maßnahmen zur Verbesserung der Datenqualität vorgeschlagen.

Material und Methoden
Ein zahnmedizinisches Interview, eine Speichelprobengewinnung und eine Befunderhebung wurden durchgeführt. Im Rahmen der Level-1-Untersuchung wurden Zahn- und Prothesenanzahl erfasst. In der Level-2-Untersuchung wurden detaillierte parodontologische, kariologische und funktionelle Befunde erhoben. Alle Untersuchungen wurden von geschultem nichtzahnmedizinischen Personal durchgeführt. Es wurden Plausibilitätsprüfungen durchgeführt sowie Verteilungen deskriptiv dargestellt.

Ergebnisse
In die Analysen gingen Daten von 57.967 Interviewteilnehmer*innen, 56.913 Level-1- und 6295 Level-2-Teilnehmer*innen ein. Der Anteil fehlender Werte lag für die einzelnen Parameter der Level-1- und Level-2-Untersuchungen zwischen 0,02 % und 3,9 %. Die Parameter zeigten eine plausible Verteilung; vereinzelt wurden unplausible Werte beobachtet, z. B. beim horizontalen und vertikalen Überbiss (Overjet und Overbite). Anhand der Intraklassenkorrelationskoeffizienten wurden für die einzelnen Parameter Unterschiede zwischen regionalen Clustern, den Studienzentren und verschiedenen Untersucher*innen nachgewiesen.

Diskussion
Die bisherigen Ergebnisse bestätigten die Umsetzbarkeit des Studienprotokolls durch nichtzahnmedizinisches Personal und die erfolgreiche Integration in das Untersuchungsprogramm der NAKO Gesundheitsstudie. Die Studienzentren benötigen eine intensive zahnmedizinische Betreuung für das Qualitätsmanagement.
Genselektive Therapieansätze bei der Huntington-Krankheit
Authors: Mühlbäck A. , Lindenberg K. S. , Saft C. , Priller J. , Landwehrmeyer G. B. 
Published: March 2020

ZusammenfassungIn Deutschland leiden derzeit mindestens 8000, vermutlich aber sogar bis zu ca. 14.000 Menschen an einer klinisch apparenten („manifesten“) Huntington-Krankheit (HK). Zudem tragen schätzungsweise 24.000 Deutsche die der HK zugrunde liegende Mutation im Huntingtin-(HTT)-Gen und werden im Laufe ihres Lebens an der HK erkranken. Obwohl die HK eine seltene neurodegenerative Erkrankung ist, steht sie gegenwärtig im Fokus eines allgemeinen medizinischen Interesses: Klinische Studien, die eine rationale Basis für die Hoffnung bilden, das bislang unaufhaltsame, schicksalhafte Fortschreiten der Erkrankung bis zur vollständigen Pflegebedürftigkeit bremsen und – bei rechtzeitigem Behandlungsbeginn – eventuell sogar die klinische Manifestation der HK mitigieren zu können, haben begonnen. Diese innovativen Therapieansätze sind darauf ausgerichtet, die Nachbildung mutierter HTT-Gen-Produkte zu hemmen. Eine erste klinische Arzneimittelprüfung zum Nachweis der Wirksamkeit (Phase III) intrathekaler Antisense-Oligonukleotide (ASO, Wirkstoff RG6042) hat 2019 begonnen. Klinische Studien zu weiteren, alternativen Behandlungsansätze mit allelselektiven ASOs sowie zu gentherapeutischen Ansätzen mit RNA-Molekülen und Zinkfinger-Repressor-Komplexen stehen kurz bevor. In dem vorliegenden Artikel geben wir einen Überblick über die gegenwärtig diskutierten genselektiven Therapieansätze bei der HK.
Heterogeneous relatedness and firm productivity
Authors: Stavropoulos S. , van Oort F. G. , Burger M. J. 
Published: March 2020

AbstractIn this manuscript, we relate regional structural composition—related and unrelated variety—to firm-level productivity in European regions, applying a Cobb–Douglas production function framework and using firm-, industry- and regional-level mixed hierarchical (multilevel) models. Our analyses indicate that regional-related variety has a positive impact on firm productivity in European regions, especially for firms in high-tech and medium-tech regions. These outcomes have implications for European policies on competitiveness as firms embedded in regions without these technological and institutional circumstances are systematically worse off in terms of productivity, and catching-up is not obvious for such regional economies.
Executive functions in motor imagery: support for the motor-cognitive model over the functional equivalence model
Authors: Glover Scott , Bibby Elys , Tuomi Elsa 
Published: March 2020

AbstractThe motor-cognitive model holds that motor imagery relies on executive resources to a much greater extent than do overt actions. According to this view, engaging executive resources with an interference task during motor imagery or overt actions will lead to a greater lengthening of the time required to imagine a movement than to execute it physically. This model is in contrast to a currently popular view, the functional equivalence model, which holds that motor imagery and overt action use identical mental processes, and thus should be equally affected by task manipulations. The two competing frameworks were tested in three experiments that varied the amount and type of executive resources needed to perform an interference task concurrent with either an overt or imagined version of a grasping and placing action. In Experiment 1, performing a concurrent calculation task led to a greater lengthening of the time required to execute motor imagery than overt action relative to a control condition involving no interference task. Further, an increase in the number of responses used to index performance affected the timing of motor imagery but not overt actions. In Experiment 2, a low-load repetition task interfered with the timing of motor imagery, but less so than a high load calculation task; both tasks had much smaller effects on overt actions. In Experiment 3, a word generation task also interfered with motor imagery much more than with overt actions. The results of these experiments provide broad support for the motor-cognitive model over the functional equivalence model in showing that interfering with executive functions had a much greater impact on the timing of motor imagery than on overt actions. The possible roles of different executive processes in motor imagery are discussed.