bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparison of σ‐/π‐Hole Tetrel Bonds between TH3F/F2TO and H2CX (X=O, S, Se)
Authors: Dong Wenbo , Niu Bingbo , Liu Shufeng , Cheng Jianbo , Liu Shaoli , Li Qingzhong 
Published: January 2019

AbstractSeveral σ‐hole and π‐hole tetrel‐bonded complexes with a base H2CX (X=O, S, Se) have been studied, in which TH3F (T=C−Pb) and F2TO (T=C and Si) act as the σ‐hole and π‐hole donors, respectively. Generally, these complexes are combined with a primary tetrel bond and a weak H‐bond. Only one minimum tetrel‐bonded structure is found for TH3F, whereas two minima tetrel‐bonded complexes for some F2TO. H2CX is favorable to engage in the π‐hole complex with F2TO relative to TH3F in most cases, and this preference further expands for the Si complex. Particularly, the double π‐hole complex between F2SiO and H2CX (X=S and Se) has an interaction energy exceeding 500 kJ/mol, corresponding to a covalent‐bonded complex with the huge orbital interaction and polarization energy. Both the σ‐hole interaction and the π‐hole interaction are weaker for the heavier chalcogen atom, while the π‐hole interaction involving F2TO (T=Ge, Sn, and Pb) has an opposite change. Both types of interactions are electrostatic in nature although comparable contributions from dispersion and polarization are respectively important for the weaker and stronger interactions.
Synthesis of Thicolchicine‐Based Conjugates: Investigation towards Bivalent Tubulin/Microtubules Binders
Authors: Bonandi Elisa , Foschi Francesca , Marucci Cristina , Dapiaggi Federico , Sironi Maurizio , Pieraccini Stefano , Christodoulou Michael S. , de Asís Balaguer Francisco , Díaz J. Fernando , Zidar Nace , Passarella Daniele 
Published: January 2019

AbstractFour different hybrid compounds have been efficiently synthesized by conjugation of deacetylthiocolchicine with pironetin‐inspired derivatives. The modest bioactivity and the apparent absence of interaction with α‐tubulin is explained by a posteriori in silico investigation, which suggests a relevant distance between the thiocolchicine binding site and the proper pocket on the α‐tubulin. The modest activity on resistant cells suggested that the lipophilic nature of the linker used renders the resulting compounds better substrates for p‐Gp efflux pumps. The study better clarifies the design of bivalent compounds that target hetero tubulin/microtubules.
Ionic‐Liquid‐Functionalized UiO‐66 Framework: An Experimental and Theoretical Study on the Cycloaddition of CO2 and Epoxides
Authors: Kurisingal Jintu Francis , Rachuri Yadagiri , Pillai Renjith S. , Gu Yunjang , Choe Youngson , Park Dae‐Won 
Published: January 2019

AbstractA facile approach for modifying the UiO‐66‐NH2 metal–organic framework by incorporating imidazolium‐based ionic liquids (ILs) to form bifunctional heterogeneous catalysts for the cycloaddition of epoxides to CO2 is reported. Methylimidazolium‐ and methylbenzimidazolium‐based IL units (ILA and ILB, respectively) were introduced into the pore walls of the UiO‐66‐NH2 framework through a condensation reaction to generate ILA@U6N and ILB@U6N catalysts, respectively. The resultant heterogeneous catalysts, especially ILA@U6N, exhibited excellent CO2 adsorption capability, which makes them effective for cycloaddition reactions producing cyclic carbonates under mild reaction conditions in the absence of any cocatalyst or solvent. The significantly enhanced activity of ILA@U6N is attributed to the synergism between the coordinately unsaturated Lewis acidic Zr4+ centers and Br− ions in the bifunctional heterogeneous catalysts. The size effect of the ILs on coupling between the epoxide and CO2 was also studied for ILA@U6N and ILB@U6N. A periodic DFT study was performed to provide evidence of possible intermediates, transition states, and pathways, as well as to gain deeper insight into the mechanism of the ILA@U6N‐catalyzed cycloaddition reaction between epichlorohydrin and CO2.
Ion mobility spectrometry as a fast screening tool for synthetic cannabinoids to uncover drug trafficking in jail via herbal mixtures, paper, food, and cosmetics
Authors: Metternich Sonja , Zörntlein Siegfried , Schönberger Torsten , Huhn Carolin 
Published: January 2019

AbstractThe greatest challenge for European drug policies is how to effectively respond to the dynamic and constantly changing market for new psychoactive substances (NPS). Even small modifications in the chemical structure of substances often allow circumventing existing laws. Also in prison, the consumption of NPS is rising and there is growing evidence that NPS are responsible for a large share of drug‐related problems. Ion mobility spectrometry (IMS) is the technique of choice for trace analysis of illicit drugs or explosives at security points, for example airports. Currently, databases of the reduced mobility (K0) values are limited to classical drugs and should be completed with data of emerging NPS. In this article, K0 values, LODs (0.7–3.6 ng) and drift times of 25 synthetic cannabinoids were evaluated. The data were added to existing databases of IMS which were then applied for fast screening in prison. The detection capability of the portable IMS technique was evaluated by the determination of intra‐day (0.089%) and inter‐day precision (0.004% to 0.14%), systematic error (0.19%), and separation capability for structurally related NPS. The applicability of the methodology was demonstrated by the successful analysis of 12 different pieces of paper impregnated with synthetic cannabinoids, 7 different cosmetics, and 5 food samples (liquids), spiked with a mixture of narcotic drugs and a synthetic cannabinoid. In addition, 14 herbal mixtures and 36 different casework samples from prisons were analyzed provided by the State Office of Criminal Investigation Rhineland‐Palatinate (Germany).
Canopy transpiration and stand water balance between two contrasting hydrological years in three typical shrub communities on the semiarid Loess Plateau of China
Authors: Fang Weiwei , Lu Nan , Liu Jianbo , Jiao Lei , Zhang Yu , Wang Mengyu , Fu Bojie 
Published: January 2019

AbstractUnderstanding the role of canopy transpiration (Tr) in restoring vegetation's water balance is crucial for sustainable water management in semiarid regions. We examined the influencing factors of Tr and quantified stand water balance of three typical shrub species used for ecological restoration on the Loess Plateau of China in two contrasting hydrological years. This study included two native species, Vitex negundo (VN) and Spiraea pubescens (SP), and one introduced species, Hippophae rhamnoides. The experiment was conducted in two consecutive primary growing seasons in 2015 and 2016, during which the annual precipitation (P) was 41.5% and 102% of the long‐term mean. The results showed that meteorological factors influenced the daily Tr primarily, and monthly Tr was mainly correlated with soil water content (SWC) in both the drier and wetter years. However, SWC's effect on Tr was more significant in the drier year. The sums of Tr and soil evaporation were significant in the three communities and accounted for 45.28–99.46% and 17.70–51.36% of the P in the drier year and wetter year, respectively. The changes in net soil water storage (ΔSW, 0–200 cm) were negative in most months in both years, with the greatest ΔSW decrease in VN in July 2015 and the greatest increase in SP in July 2016. Because of its different physiological characteristics, the introduced species maintained a relatively high Tr even in the drier year. Our results indicate that plant Tr and stand water balance should be considered in water‐limited areas to promote ecologically sustainable management.
Supplementary food forNeoseiulus californicusboosts biological control ofTetranychus urticaeon strawberry
Authors: Vacacela Ajila Henry E , Colares Felipe , Lemos Felipe , Marques Pedro H , Franklin Eliza C , Santos do Vale Willian , Oliveira Eugênio E , Venzon Madelaine , Pallini Angelo 
Published: January 2019

AbstractBACKGROUNDA wide range of supplementary food resources can be offered to generalist predatory mites to improve their survival and reproduction and enhance their persistence in the environment. We investigated the relative suitability of different pollen types for the survival and reproduction ofNeoseiulus californicusand its life history on a mixed diet of pollen and prey. We also evaluated the population dynamics ofTetranychus urticaein the presence ofN. californicuswith or without pollen, and in comparison toPhytoseiulus macropilis.RESULTSSurvival and reproduction ofN. californicusadults were satisfactory on exclusive diets ofT. urticae, cattail pollen, palm pollen and bee pollen. However, mites did not reproduce when fed only pollen during both immature and adult stages. Both predatory mites successfully controlledT. urticae. Although the specialistP. macropiliswas more efficient in suppressing the pest population in the short term, it abandoned plants at low prey densities, whereasN. californicusperformed better and persisted longer under prey scarcity.CONCLUSIONN. californicusis an efficient biological control agent ofT. urticaeand the provision of supplementary food could retain them in the crop prior to the arrival of the pest or in periods of prey scarcity. © 2019 Society of Chemical Industry
Behavioural patterns and functional responses of a generalist predator revealed using automated video tracking
Authors: Feng Yi , Li Yu‐Dan , Liu Zhi‐Guo , Yu Xing‐Lin , Zhu Guan‐Xiong , Keller Mike , Liu Tong‐Xian 
Published: January 2019

AbstractBACKGROUNDTracking predator–prey interactions using automated image recording systems provides insights into novel patterns and mechanisms of predator–prey dynamics, thus these systems have the potential to evaluate biological control agents effectively. Using an automated video tracking system, we aimed to quantify the behavioural patterns of a generalist predatorHarmonia axyridisin response to changing prey density. The effect of intraspecific interactions on foraging efficiency was evaluated. In addition, functional response parameters were compared between the observations and model predictions.RESULTSThe associated behavioural component of prey consumption byH. axyridiswas modified by prey density, especially for dual predator trials. Both individual and pairedH. axyridisexhibited type II functional responses and a consistent cycle of behaviour. Interestingly, intra‐specific interference did not affect overall prey consumption. Divergence between estimated and calculated functional response parameters was observed, which might due to the difficulty of separating foraging and non‐foraging activity.CONCLUSIONSInterference interactions betweenH. axyridisconspecifics might alter their foraging patterns; however, the outcome of prey consumption was not affected by this behaviour. In conclusion, automated video tracking systems may be used to expose the detailed foraging behaviour of predators and could be used to evaluate a wide range of natural enemies. © 2019 Society of Chemical Industry
Eine runde Sache: Stahl‐Glas‐Tragwerke für die EXPO 2017 in Astana
Authors: Bechmann Roland , Feirabend Steffen , Winterstetter Thomas , Berger Radu‐Florin 
Published: January 2019

AbstractIm Juni 2017 eröffnete die EXPO‐Weltausstellung in Astana, der Hauptstadt von Kasachstan. Die Werner Sobek Stuttgart AG (WSS) war verantwortlich für die Tragwerks‐ und Fassadenplanung der zentralen Bereiche des EXPO‐Geländes, das von AS+GG Adrian Smith Gordon Gill Architecture aus Chicago entworfen wurde. Neben diversen, organisch geformten Länder‐ und Themen‐Pavillons ist der Kasachische Pavillon ein Meilenstein der Baukunst: ein kugelförmiges, neungeschossiges Gebäude mit 80 m Durchmesser, dessen Außenhaut aus sphärisch geformtem Isolierglas besteht. Die EXPO steht ganz im Zeichen nachhaltiger Energie, daher sind seilnetzgelagerte Photovoltaik‐Verglasungen und gebäudeintegrierte Windturbinen Bestandteil dieses innovativen Bauwerks.
Zur Ertüchtigung eines Stabbogentragwerks hinsichtlich statischer und ermüdungstechnischer Belange
Authors: Romen Norbert , Steeger Michael 
Published: January 2019

AbstractDie vor dem Hintergrund der Bundesgartenschau 2019 anvisierte Kapazitätserweiterung der Karl‐Nägele‐Brücke erforderte die Erweiterung und Ertüchtigung der Bestandskonstruktion. Obwohl erst im Jahr 2004 errichtet, zeigt sich insbesondere hinsichtlich der Nachweise der Betriebsfestigkeit die hier rasant stattgefundene Entwicklung der Bemessungsvorschriften gemäß den aktuellen Normenvorschriften. Die Umsetzung und Lösungsfindungen der vorgenommenen Ertüchtigungsmaßnahmen werden nachfolgend anhand von ausgewählten Beispielen dargestellt und diskutiert. Insbesondere soll hier das Zusammenspiel aus normentechnischen Anforderungen und der praxistauglichen Ausführbarkeit diskutiert werden. Neben dem Vorgehen der eigentlichen Montage werden die ermüdungsgerechte Gestaltung einzelner Details sowie Fragestellungen in Zusammenhang mit dem Stabbogenhängeraustausch erörtert. Hinsichtlich der Vermeidung von Ermüdungseinwirkungen in Form von windinduzierten Schwingungsphänomenen an Stabbogenhängern wird ferner auf die Wirksamkeit von Seilverspannungen eingegangen.
Identification of microbial contaminants in sinus rinse squeeze bottles used by allergic rhinitis patients
Authors: Nguyen Shaun A. , Camilon Marc P. , Schlosser Rodney J. 
Published: January 2019

ObjectiveTo identify whether irrigation devices become contaminated when used by patients with allergic rhinitis (AR).MethodsTen AR patients with no clinical or endoscopic evidence of active sinonasal infection were given a sinus rinse system and instructed on its proper use, cleaning, and storage. Two squeeze bottles (bottle A and bottle B) were given to each patient for twice‐a‐day rinsing. Bottle A was used in the morning and analyzed after four weeks. Bottle B was used in the evening and analyzed after 8 weeks of use. Microbial contaminants were cultured from the nose pieces and the inner surface of the bottles obtained from patients.ResultsSeventeen sinus rinse devices (17/20) from all individuals in this study grew bacteria commonly in the nozzles. Twenty‐four bacterial isolates consisting of 14 different species were cultured and identified with most common organisms being bacilli and staphylococcus. In addition, no correlation was apparent between the length of bottle use and the degree of contamination (r = 0.13, p = 0.76). During the study period, no patient developed acute sinus infections.ConclusionMicrobial contamination of the sinus rinse system occurs commonly, even in uninfected AR patients; however no evidence exists linking this to clinically relevant sinus infections.Trial Registrationclinicaltrials.gov Identifier: NCT01030146.
Architecture, substructures, and dynamic assembly of STRIPAK complexes in Hippo signaling
Authors: Tang Yang , Chen Min , Zhou Li , Ma Jian , Li Yehua , Zhang Hui , Shi Zhubing , Xu Qi , Zhang Xiaoman , Gao Ziyang , Zhao Yun , Cheng Yunfeng , Jiao Shi , Zhou Zhaocai 
Published: January 2019

AbstractStriatin-interacting phosphatases and kinases (STRIPAKs) are evolutionarily conserved supramolecular complexes, which have been implicated in the Hippo signaling pathway. Yet the topological structure and dynamic assembly of STRIPAK complexes remain elusive. Here, we report the overall architecture and substructures of a Hippo kinase-containing STRIPAK complex. PP2Aa/c-bound STRN3 directly contacts the Hippo kinase MST2 and also controls the loading of MST2 via two “arms” in a phosphorylation-dependent manner, one arm being STRIP1 and the other SIKE1-SLMAP. A decreased cell density triggered the dissociation of the STRIP1 arm from STRIPAK, reflecting the dynamic assembly of the complex upon sensing upstream signals. Crystallographic studies defined at atomic resolution the interface between STRN3 and SIKE1, and that between SIKE1 and SLMAP. Disrupting the complex assembly abrogated the regulatory effect of STRIPAK towards Hippo signaling. Collectively, our study revealed a “two-arm” assembly of STRIPAK with context-dependent dynamics, offering a framework for further studies on Hippo signaling and biological processes involving MST kinases.
Electronically reconfigurable parasitic antenna array for pattern selectivity
Authors: Farran Mohamad , Al‐Husseini Mohammed , Kabalan Karim , Capobianco Antonio‐Daniele , Boscolo Stefano 
Published: January 2019

Antenna arrays are commonly used to achieve high gains and beam steering, but they require complex feeding networks. For applications demanding moderate antenna gains (≃6 dB) and planar radiating structures, printed Yagi‐Uda antennas can offer many advantages, but clearly, they cannot cover the whole azimuth plane. A symmetric structure made of two Yagi‐Uda antennas with two active elements, a shared reflector and two directors of variable length is here presented and demonstrated to have switched beams that cover all the azimuth plane. By lengthening the physical lengths of the directors, they turn to act as reflectors: as a result, this antenna system has the ability to switch between broadside, bidirectional end‐fire and two opposite end‐fire patterns. The feeding is provided by a balanced parallel strip‐slot line without the need for a balun section and thus reducing the overall size of the antenna. A modified design is also presented, obtained by adding a reflector board which allows for higher gains and focused radiation reconfigurability in the half‐space. Simulated and measured results of both designs are reported showing good agreement. The antenna has a compact size, wideband characteristics and directive pattern reconfigurability.
Detecting isotopologues in exoplanet atmospheres using ground-based high-dispersion spectroscopy
Authors: Mollière P. , Snellen I. A. G. 
Published: January 2019

Context. The cross-correlation technique is a well-tested method for exoplanet characterization, having lead to the detection of various molecules, to constraints on atmospheric temperature profiles, wind speeds, and planetary spin rates. A new, potentially powerful application of this technique is the measurement of atmospheric isotope ratios. In particular D/H can give unique insights into the formation and evolution of planets, and their atmospheres.
Aims. In this paper we aim to study the detectability of molecular isotopologues in the high-dispersion spectra of exoplanet atmospheres, to identify the optimal wavelength ranges to conduct such studies, and to predict the required observational efforts – both with current and future ground-based instrumentation.
Methods. High-dispersion (R = 100 000) thermal emission spectra, and in some cases reflection spectra, were simulated by self-consistent modeling of the atmospheric structures and abundances of exoplanets over a wide range of effective temperatures. These were synthetically observed with a telescope equivalent to the VLT and/or ELT, and analyzed using the cross-correlation technique, resulting in signal-to-noise ratio predictions for the 13CO, HDO, and CH3D isotopologues.
Results. We find that for the best observable exoplanets, 13CO is well in range of current telescopes. We predict it will be most favorably detectable at 2.4 μm, just longward of the wavelength regions probed by several high-dispersion spectroscopic observations presented in the literature. CH3D can be best targeted at 4.7 μm, and may be detectable using 40 m-class telescopes for planets below 600 K in equilibrium temperature. In this case, the sky background becomes the dominating noise source for self-luminous planets. HDO is best targeted at 3.7 μm, and is less affected by sky background noise. 40 m-class telescopes may lead to its detection for planets with Tequ below 900 K. It could already be in the range of current 8 m-class telescopes in the case of quenched methane abundances. Finally, if Proxima Cen b is water-rich, the HDO isotopologue could be detected with the ELT in ~1 night of observing time in its reflected-light spectrum.
Conclusions. Isotopologues will soon be a part of the exoplanet characterisation tools. Measuring D/H in exoplanets, and ratios of other isotopes, could become a prime science case for the first-light instrument METIS on the European ELT, especially for nearby temperate rocky and ice giant planets. This can provide unique insights in their history of icy-body enrichment and atmospheric evaporation processes.
Native mass spectrometry reveals the conformational diversity of the UVR8 photoreceptor
Authors: Camacho Inês S. , Theisen Alina , Johannissen Linus O. , Díaz-Ramos L. Aranzazú , Christie John M. , Jenkins Gareth I. , Bellina Bruno , Barran Perdita , Jones Alex R. 
Published: January 2019

Significance
The plant photoreceptor UVR8 absorbs UV-B light to regulate UV protection and photomorphogenic responses in plants. Here we show that UVR8 adopts multiple conformations to generate the signaling active state. The conformational diversity of UVR8 was revealed using a native mass spectrometry approach, where the photoreceptor was photoactivated in the ion source. Our analyses show that not only disordered but also ostensibly well-folded regions of UVR8 can adopt highly extended conformations that are likely to enhance interactions with partner proteins to facilitate signal propagation. The methodology employed could be used to investigate the structural dynamics of other proteins that are activated by light.
Fluidization of collisionless plasma turbulence
Authors: Meyrand Romain , Kanekar Anjor , Dorland William , Schekochihin Alexander A. 
Published: January 2019

Significance
Two textbook physical processes compete to thermalize turbulent fluctuations in collisionless plasmas: Kolmogorov’s “cascade” to small spatial scales, where dissipation occurs, and Landau’s damping, which transfers energy to small scales in velocity space via “phase mixing,” also leading to dissipation. We show that, in a magnetized plasma, another textbook process, plasma echo, brings energy back from phase space and on average, cancels the effect of phase mixing. Energy cascades effectively as it would in a fluid system, and thus, Kolmogorov wins the competition with Landau for the free energy in a collisionless turbulent plasma. This reaffirms the universality of Kolmogorov’s picture of turbulence and explains, for example, the broad Kolmogorov-like spectra of density fluctuations observed in the solar wind.
Cancer Target Gene Screening: a web application for breast cancer target gene screening using multi-omics data analysis
Authors: Kim Hyung-Yong , Choi Hee-Joo , Lee Jeong-Yeon , Kong Gu 
Published: January 2019

Abstract
Breast cancer comprises several molecular subtypes with distinct clinical features and treatment responses, and a substantial portion of each subtype remains incurable. A comprehensive analysis of multi-omics data and clinical profiles is required in order to better understand the biological complexity of this cancer type and to identify new prognostic and therapeutic markers. Thus, there arises a need for useful analytical tools to assist in the investigation and clinical management of the disease. We developed Cancer Target Gene Screening (CTGS), a web application that provides rapid and user-friendly analysis of multi-omics data sets from a large number of primary breast tumors. It allows the investigation of genomic and epigenomic aberrations, evaluation of transcriptomic profiles and performance of survival analyses and of bivariate correlations between layers of omics data. Notably, the genome-wide screening function of CTGS prioritizes candidate genes of clinical and biological significance among genes with copy number alteration, DNA methylation and dysregulated expression by the integrative analysis of different types of omics data in customized subgroups of breast cancer patients. These features may help in the identification of druggable cancer driver genes in a specific subtype or the clinical condition of human breast cancer. CTGS is available at http://ctgs.biohackers.net.