bluuebunny/crossref_metadata_2025_split huggingface dataset:
Streamlined Synthesis and Evaluation of Teichoic Acid Fragments
Authors: van der Es Daan , Berni Francesca , Hogendorf Wouter F. J. , Meeuwenoord Nico , Laverde Diana , van Diepen Angela , Overkleeft Herman S. , Filippov Dmitri V. , Hokke Cornelis H. , Huebner Johannes , van der Marel Gijsbert A. , Codée Jeroen D. C. 
Published: February 2018

AbstractTeichoic acids (TAs) are key components of the Gram‐positive bacterial cell wall that are composed of alditol phosphate repeating units, decorated with alanine or carbohydrate appendages. Because of their microhetereogeneity, pure well‐defined TAs for biological or immunological evaluation cannot be obtained from natural sources. We present here a streamlined automated solid‐phase synthesis approach for the rapid generation of well‐defined glycosylated, glycerol‐based TA oligomers. Building on the use of a “universal” linker system and fluorous tag purification strategy, a library of glycerolphosphate pentadecamers, decorated with various carbohydrate appendages, is generated. These are used to create a structurally diverse TA‐microarray, which is used to reveal, for the first time, the binding preferences of anti‐LTA (lipoteichoic acids) antibodies at the molecular level.
AgI‐Induced Switching of DNA Binding Modes via Formation of a Supramolecular Metallacycle
Authors: Basak Shibaji , Léon J. Christian , Ferranco Annaleizle , Sharma Renu , Hebenbrock Marian , Lough Alan , Müller Jens , Kraatz Heinz‐Bernhard 
Published: February 2018

AbstractThe histidine derivative L1 of the DNA intercalator naphthalenediimide (NDI) forms a triangular AgI complex (C2). The interactions of L1 and of C2 with DNA were studied by circular dichroism (CD) and UV/Vis spectroscopy and by viscosity studies. Different binding modes were observed for L1 and for C2, as the AgI complex C2 is too large in size to act as an intercalator. If AgI is added to the NDI molecule that is already intercalated into a duplex, higher order complexes are formed within the DNA duplex and cause disruptions in the helical duplex structure, which leads to a significant decrease in the characteristic CD features of B‐DNA. Thus, via addition of a metal we show how a classic and well‐known organic intercalator unit can be turned into a partial metallo insertor. We also show how electrochemical impedance spectroscopy (EIS) can be used to probe DNA binding modes on DNA films that are immobilized on gold surfaces.
Equilibration of Imine‐Linked Polymers to Hexagonal Macrocycles Driven by Self‐Assembly
Authors: Chavez Anton D. , Evans Austin M. , Flanders Nathan C. , Bisbey Ryan P. , Vitaku Edon , Chen Lin X. , Dichtel William R. 
Published: February 2018

AbstractMacrocycles based on directional bonding and dynamic covalent bond exchange can be designed with specific pore shapes, sizes, and functionality. These systems retain many of the design criteria and desirable aspects of two‐dimensional (2D) covalent organic frameworks (COFs) but are more easily processed. Here we access discrete hexagonal imine‐linked macrocycles by condensing a truncated analogue of 1,3,5‐tris(4‐aminophenyl)benzene (TAPB) with terephthaldehyde (PDA). The monomers first condense into polymers but eventually convert into hexagonal macrocycles in high yield. The high selectivity for hexagonal macrocycles is enforced by their aggregation and crystallization into layered structures with more sluggish imine exchange. Their formation and exchange processes provide new insight into how imine‐linked 2D COF simultaneously polymerize and crystallize. Solutions of these assembled macrocycles were cast into oriented, crystalline films, expanding the potential routes to 2D materials.
Visiting the Limits between a Highly Strained 1‐Zirconacyclobuta‐2,3‐diene and Chemically Robust Dizirconacyclooctatetraene
Authors: Reiß Fabian , Reiß Melanie , Spannenberg Anke , Jiao Haijun , Baumann Wolfgang , Arndt Perdita , Rosenthal Uwe , Beweries Torsten 
Published: February 2018

AbstractThe reaction of the allene precursor Li2(Me3SiC3SiMe3) with [Cp2ZrCl2] (Cp=cyclopentadienyl) was examined. The selective formation of hitherto unknown linear, allene‐bridged dizirconocene complexes [(Cp2ZrCl)2{−μ‐(Me3Si)C3(SiMe3)−}] and [(Cp2Zr)2{−μ‐(Me3Si)C3(SiMe3)−}2] was observed. Upon σ coordination of the allenediyl unit to {Cp2Zr}, pyrophoric Li2(Me3SiC3SiMe3) is tamed stepwise to yield a surprisingly robust 1,5‐dizirconacyclooctatetra‐2,3,6,7‐ene with cumulated double bonds. This complex is unexpectedly inert against moisture, air, water and acetone. Surprisingly, it degrades under MS conditions to give the highly strained 1‐zirconacyclobuta‐2,3‐diene. All compounds isolated have been fully characterised and the molecular structures are discussed. The stability and reactivity of these complexes are rationalised by DFT computations.
Requirements capture for colour information for design professionals
Authors: Won Seahwa , Westland Stephen 
Published: February 2018

AbstractThis article presents the results of a study that investigates the status of colour information use in the design process and generates ideas for a colour tool. Face‐to‐face interviews with senior designers and brand managers from the packaging and branding fields were conducted as the primary data collection method. The results are categorized into six topics: colour decision, types of colour information considered to be important in the design process, reasons for considering colour information important in the design process, current use of colour information, design professionals' preferences for existing colour tool types and data types and suggestions for a colour tool. It is concluded that there are problems with existing colour resources and tools regarding their availability and usefulness; there is a strong demand for a colour tool in the packaging design and branding processes. The insight from this work will help researchers, design professionals and colour tool developers to make informed decisions on the areas on which they should focus, how they should do so and why. This will facilitate better provisions and uptake of useful colour information for design professionals in the design process and strategy fields.
Apparel color preferences for different regions in China: The connection to personal values
Authors: Xing Xue , Gu Wen , Liu Xiaogang 
Published: February 2018

AbstractThis article examines the associations between personal values and apparel color preferences, and deduces the apparel color preferences of consumers based on the mainstream values in different regions in China. Clustering analysis was used to classify the values, and a Chi‐square test was used to verify whether the different values had a significant effect on the consumer's color preferences. Finally, a corresponding analysis was conducted to clarify the associations between personal values and apparel color preferences. The associations reported in the study suggest the apparel color preferences in the 4 major urban agglomerations in China. It was found that consumers in the Pearl River Delta region were mainly ideal‐oriented and authority value types and preferred darker apparel colors than other city groups in China; consumers in the Yangtze River Delta region were mainly responsibility‐oriented and justice value types and preferred warmer and more contrasting colors; and consumers in the Beijing–Tianjin–Hebei and Chengdu–Chongqing regions were mainly benevolence‐oriented value types, preferring more highly saturated and brighter colors than the other regions. Self‐oriented consumers, who preferred cool and dark apparel colors were found to have no clear correspondence to any region. These results are important for fashion designers and fashion brands in China; it can assist the Chinese fashion industry in regionalizing their product offerings and in providing a theoretical reference for the development of the garment industry.
Pharmacokinetic Drug Interaction Study of Bazedoxifene and Ibuprofen
Authors: McKeand William , Baird‐Bellaire Susan , Ermer James , Patat Alain 
Published: February 2018

AbstractThe purpose of this article was to evaluate the potential for a pharmacokinetic interaction between bazedoxifene and ibuprofen. In a randomized crossover study, 12 healthy postmenopausal women (aged 45–65 years) received either a single oral dose of ibuprofen (600‐mg tablet), bazedoxifene (20‐mg capsule), or both ibuprofen and bazedoxifene during the 3 treatment periods. Serial blood samples were collected for pharmacokinetic analyses. There was no relationship between the UGT1A1 genotype and bazedoxifene clearance. The 90% log‐transformed confidence intervals (CIs) for bazedoxifene Cmax, 96% to 144%, and AUC, 85% to 134%, were slightly above the bioequivalence limits of 80% to 125%. The 90% log‐transformed CIs for ibuprofen pharmacokinetic parameters were within these limits (Cmax, 92%–122%; AUC, 94%–106%). The increase in bazedoxifene plasma concentrations when combined with ibuprofen versus bazedoxifene alone is unlikely to be clinically significant. The lack of interaction between bazedoxifene and ibuprofen suggests that they may be coadministered without dose adjustment.
A speculative parallel simulated annealing algorithm based on Apache Spark
Authors: Wang Zhoukai , Zhao Yinliang , Liu Yang , Lv Cuocuo 
Published: February 2018

SummarySimulated annealing (SA) is an effective method for solving unconstrained optimization problems and has been widely used in machine learning and neural network. Nowadays, in order to optimize complex problems with big data, the SA algorithm has been implemented on big data platform and obtains a certain speedup. However, the efficiency for such implementation is still limited because the conventional SA algorithm still runs with low parallelism on new platforms and the computing resource cannot be fully utilized. For these problems, this paper raised a speculative parallel SA algorithm based on Apache Spark to expand the algorithm's parallelism and enhance its efficiency. In this paper, first, the inner dependencies, which stop conventional algorithm, run in parallel, are analyzed. Then, based on the analysis, the Software Thread‐Level Speculation technique is employed to help the conventional algorithm overcome the dependencies and make it run concurrently. Finally, a new parallel SA algorithm with speculation mechanism is proposed and implemented on Apache Spark. The experiments show that, for big data problems, the proposed algorithm could achieve an optimal parallelism when comparing the traditional algorithm without speculation on Apache Spark. Moreover, the execution efficiency of simulated annealing process can be markedly enhanced by the proposed algorithm.
Non‐minimal adaptive routing based on explicit congestion notifications
Authors: Benito Mariano , Vallejo Enrique , Izu Cruz , Beivide Ramón 
Published: February 2018

SummaryLow‐diameter networks require non‐minimal adaptive routing to deal with varying traffic characteristics and avoid pathological performance. Such routing is based on local estimations of network congestion, based on link‐level flow control credits. Dragonfly networks based on the extensions of commodity Ethernet networks using OpenFlow have been proposed for large HPC deployments with low power consumption. However, this network technology does not implement credit‐based flow control. This work explores a range of routing solutions based on exploiting explicit congestion notification messages (in particular, 802.1Qau) to adapt the number of packets using non‐minimal paths. The design (denoted QCN‐Switch) associates a probability value to each output port. This value is updated to reflect downstream congestion and used to statistically divert traffic away from congested areas when the load is uneven, as in the case of adversarial traffic. A feedback comparison variant is designed to separate the cases of uniform traffic at saturation and adversarial traffic at low loads. Evaluation results show that QCN‐Switch is a competitive design for both the uniform traffic and adversarial traffic. Furthermore, it is able to react to changes in traffic conditions in 0.4 ms or less. A sensitivity analysis identifies the best configuration and shows its performance trade‐offs.
Combined effects of peer presence, social cues, and rewards on cognitive control in adolescents
Authors: Breiner Kaitlyn , Li Anfei , Cohen Alexandra O. , Steinberg Laurence , Bonnie Richard J. , Scott Elizabeth S. , Taylor‐Thompson Kim , Rudolph Marc D. , Chein Jason , Richeson Jennifer A. , Dellarco Danielle V. , Fair Damien A. , Casey B. J. , Galván Adriana 
Published: February 2018

AbstractDevelopmental scientists have examined the independent effects of peer presence, social cues, and rewards on adolescent decision‐making and cognitive control. Yet, these contextual factors often co‐occur in real world social situations. The current study examined the combined effects of all three factors on cognitive control, and its underlying neural circuitry, using a task to better capture adolescents' real world social interactions. A sample of 176 participants ages 13–25, was scanned while performing an adapted go/no‐go task alone or in the presence of a virtual peer. The task included brief positive social cues and sustained periods of positive arousal. Adolescents showed diminished cognitive control to positive social cues when anticipating a reward in the presence of peers relative to when alone, a pattern not observed in older participants. This behavioral pattern was paralleled by enhanced orbitofrontal activation. The results demonstrate the synergistic impact of social and reward influences on cognitive control in adolescents.
Microgeographic morphological variation across larval wood frog populations associated with environment despite gene flow
Authors: Zellmer Amanda J. 
Published: February 2018

AbstractGene flow has historically been thought to constrain local adaptation; yet, recent research suggests that populations can diverge despite exchanging genes. Here I use a common garden experiment to assess the combined effects of gene flow and natural selection on morphological variation of 16 wood frog (Rana sylvatica) populations, a species known to experience divergent selection pressures in open‐ and closed‐canopy ponds across relatively small geographic scales. Wood frog tadpoles from different ponds showed significant morphological variation associated with canopy type with a trade‐off between tail length and body depth consistent with previous research. In contrast, neutral genetic differentiation of nine microsatellite loci as measured by Jost's D was not associated with canopy type, indicating no pattern of isolation by environment. Genetic structure analyses indicated some substructure across the 16 ponds (K = 4); however, three out of four assigned clusters included both open‐ and closed‐canopy ponds. Together, these results suggest that morphological divergence among these wood frog populations is occurring despite gene flow and that selection within these environments is strong. Furthermore, morphological variation among ponds differed across two sampling periods during larval development, demonstrating the importance of evaluating phenotypic divergence over multiple time periods and at a time relevant to the processes being studied.
Strong indication of an extinction‐based saturation of the flora on the Pacific Robinson Crusoe Islands
Authors: Greimler Josef , Schulze Christian H. , López Sepúlveda Patricio , Novoa Patricio , Gatica Alejandro , Reiter Karl , Wessely Johannes , Baeza Carlos , Peñailillo Patricio , Ruiz Eduardo , Stuessy Tod 
Published: February 2018

AbstractOceanic islands are vulnerable ecosystems and their flora has been under pressure since the arrival of the first humans. Human activities and both deliberately and inadvertently introduced biota have had and continue to have a severe impact on island endemic plants. The number of alien plants has increased nearly linearly on many islands, perhaps resulting in extinction‐based saturation of island floras. Here, we provide evidence for such a scenario in Alejandro Selkirk, Robinson Crusoe Islands (Archipelago Juan Fernández, Chile). We compared species richness and species composition of historical vegetation samples from 1917 with recent ones from 2011. Changes in species’ relative occurrence frequency were related to their taxonomic affiliation, dispersal mode, distribution status, and humidity and temperature preferences. While total species richness of vascular plants remained relatively similar, species composition changed significantly. Plants endemic to the Robinson Crusoe Islands declined, exotic species increased substantially within the period of ca. 100 years. Further, the relative occurrence frequency of plants with preferences for very warm and humid climate decreased, while the opposite was found for plants preferring drier and colder environments. Potential drivers responsible for this dramatic shift in the vegetation within only one century might have been the large goat population affecting especially small populations of endemic plants and climatic changes. Taking into account a substantial extinction debt, we expect further shifts in the vegetation of this small oceanic island toward alien plants. This would have significant negative consequences on global biodiversity, considering that island floras contribute substantially to global plant species richness due to their high proportion of endemics.
Validation of the Pain Coping Questionnaire in Finnish
Authors: Marttinen M.K. , Santavirta N. , Kauppi M.J. , Pohjankoski H. , Vuorimaa H. 
Published: February 2018

AbstractObjectiveThe Pain Coping Questionnaire (PCQ), the first validated pain coping measurement developed specifically for children, has lacked proper validation in Finnish. The original PCQ by Reid et al. (Pain 1998; 76; 83–96) comprises eight‐first‐order and three higher‐order scales. The aim herein was to determine the factor structure and validity of the Finnish PCQ translation in Finnish children.MethodsExploratory factor analysis was used for the first‐order and higher‐order classification of 91 recruited patients aged 8–15. Cronbach's alpha was used for reliability. Relationships between the Children's Depression Inventory, patient‐reported pain frequency and pain coping strategies were examined.ResultsAnalyses were executed with 38 items; one was excluded. A structure of eight‐first‐order (Internalizing/Catastrophizing [IC], Positive Self‐Statements [PSS], Information Seeking [IS], Seeking Social Support [SSS], Cognitive Distraction [CD], Externalizing [EXT], Behavioural Distraction [BD], Problem Solving [PS]) and three higher‐order scales (Approach [APP], Emotion‐Focused Avoidance [EFA], Distraction [DIS]) proved the most consistent. Four first‐order scales (PSS, CD, EXT, BD) emerged as identical to the original solution. Internal consistency reliability coefficients for all individual first‐ and second‐order scales were satisfactory. A higher CDI score was positively related to EFA and negatively to DIS, and pain frequency positively related to APP and EFA.ConclusionThe exploratory factor analysis of the PCQ provided a both culturally and statistically satisfactory structure in the Finnish translation. This supports the reliability and validity of the PCQ in future national use and the value of the questionnaire also outside English‐speaking countries.SignificanceThis study showed both culturally and statistically satisfactory factor structure of PCQ in the Finnish translation. This result supports reliability and validity of the PCQ in the national use in the future. The result shows that the PCQ is a reliable method to be used in different linguistic and cultural surroundings and, thus, encourages using it in various countries. The data consist of two patient groups, adolescents with JIA and musculoskeletal pain. Pain and specifically coping with pain are important aspects of clinical work. A valid pain coping scale may enhance distinguishing vulnerable pain coping style in children and adolescent before pain becomes chronic.
Thermal pain tolerance and pain rating in normal subjects: Gender and age effects
Authors: Lue Y.‐J. , Wang H.‐H. , Cheng K.‐I. , Chen C.‐H. , Lu Y.‐M. 
Published: February 2018

AbstractBackgroundThermal detection thresholds and thermal pain thresholds are important in quantitative sensory testing. Although they have been well studied for assessing somatosensory function, the investigation of thermal pain tolerance has been insufficient. The aim of this study was to explore the characteristics of thermal pain tolerance and pain ratings in healthy subjects.MethodsCold pain tolerance (CPTol) and heat pain tolerance (HPTol) were tested in 213 healthy adults aged 18–81 years recruited from the local community. The thermal detection and thermal pain thresholds were also tested to investigate the association with pain tolerance. The visual analogue scale (VAS) was used for assessing pain severity immediately after the thermal pain and tolerance tests.ResultsThe normality of the CPTol and HPTol was acceptable. Most participants rated the pain induced by the CPTol and HPTol testing as moderate. HPTol was lower in women than in men (p = 0.001), but CPTol did not differ between sexes. The pain ratings of CPTol and HPTol did not differ between sexes, but significant age effects were observed. The association of the tolerance temperature with pain ratings was weak, while those of pain ratings for CPTol and HPTol were strong (r = 0.87).ConclusionsWomen were more sensitive to tolerance heat pain stimuli. Younger participants reported more pain for thermal pain and tolerance tests.SignificanceThermal pain tolerance and pain rating for the thermal pain tolerance temperature depend on gender and age. Women are more sensitive to heat temperatures, young people rate more pain, and the pain ratings of heat and cold are strongly correlated.
Investigating capillary electrophoresis‐mass spectrometry for the analysis of common post‐translational modifications
Authors: Faserl Klaus , Sarg Bettina , Gruber Peter , Lindner Herbert H. 
Published: February 2018

AbstractCapillary electrophoresis coupled to mass spectrometry is a very efficient analytical method for the analysis of post‐translational modifications because of its high separation efficiency and high detection sensitivity. Here we applied CE‐MS using three differently coated separation capillaries for in‐depth analysis of a set of 70 synthetic post‐translationally modified peptides (including phosphorylation, acetylation, methylation, and nitration). We evaluated the results in terms of peptide detection and separation characteristics and found that the use of a neutrally coated capillary resulted in highest overall signal intensity of singly modified peptides. In contrast, the use of a bare‐fused silica capillary was superior in the identification of multi‐phosphorylated peptides (12 out of 15 were identified). Fast separations of approximately 12 min could be achieved using a positively coated capillary, however, at the cost of separation efficiency. A comparison to nanoLC‐MS revealed that multi‐phosphorylated peptides interact with the RP material very poorly so that these peptides were either washed out or elute as very broad peaks from the nano column which results in a reduced peptide identification rate (7 out of 15). Moreover, the methods applied were found to be very well suited for the analysis of the acetylated, nitrated and methylated peptides. All 36 synthetic peptides, which exhibit one of those modifications, could be identified regardless of the method applied. As a final step in this study and as a proof of principle, the phosphoproteome enriched from PC‐12 pheochromocytoma cells was analyzed by CE‐MS resulting in 5686 identified and 4088 quantified phosphopeptides. We compared the characterized analytes to those identified by a nanoLC‐MS proteomics study and found that less than one third of the phosphopeptides were identical, which demonstrates the benefit by combining different approaches quite impressively.