bluuebunny/crossref_metadata_2025 huggingface dataset:
Site‐Specific Phosphorylation of Huntingtin Exon 1 Recombinant Proteins Enabled by the Discovery of Novel Kinases
Authors: Chiki Anass , Ricci Jonathan , Hegde Ramanath , Abriata Luciano A. , Reif Andreas , Boudeffa Driss , Lashuel Hilal A.
Published: August 2020

Post‐translational modifications (PTMs) within the first 17 amino acids (Nt17) of exon 1 of the Huntingtin protein (Httex1) play important roles in modulating its cellular properties and functions in health and disease. In particular, phosphorylation of threonine and serine residues (T3, S13, and/or S16) has been shown to inhibit Htt aggregation in vitro and inclusion formation in cellular and animal models of Huntington's disease (HD). In this paper, we describe a new and simple methodology for producing milligram quantities of highly pure wild‐type or mutant Httex1 proteins that are site‐specifically phosphorylated at T3 or at both S13 and S16. This advance was enabled by 1) the discovery and validation of novel kinases that efficiently phosphorylate Httex1 at S13 and S16 (TBK1), at T3 (GCK) or T3 and S13 (TNIK and HGK), and 2) the development of an efficient methodology for producing recombinant native Httex1 proteins by using a SUMO‐fusion expression and purification strategy.[26] As a proof of concept, we demonstrate how this method can be applied to produce Httex1 proteins that are both site‐specifically phosphorylated and fluorescently or isotopically labeled. Together, these advances should increase access to these valuable tools and expand the range of methods and experimental approaches that can be used to elucidate the mechanisms by which phosphorylation influences Httex1 or HTT structure, aggregation, interactome, and function(s) in health and disease.
Trapping Transient Protein Species by Genetic Code Expansion
Authors: Tinzl Matthias , Hilvert Donald
Published: August 2020

Nature employs a limited number of genetically encoded amino acids for the construction of functional proteins. By engineering components of the cellular translation machinery, however, it is now possible to genetically encode noncanonical building blocks with tailored electronic and structural properties. The ability to incorporate unique chemical functionality into proteins provides a powerful tool to probe mechanism and create novel function. In this minireview, we highlight several recent studies that illustrate how noncanonical amino acids have been used to capture and characterize reactive intermediates, fine‐tune the catalytic properties of enzymes, and stabilize short‐lived protein–protein complexes.
The absence of evidence is not the evidence of absence: A case report on the challenges in diagnosing ostial left main stenosis
Authors: Shaik Ayesha , Mosleh Wassim , Dahal Khagendra , Pickett Christopher , Azrin Michael
Published: August 2020

Because left main (LM) coronary artery stenosis is known to have higher mortality and morbidity compared to lesions in other territories, an early diagnosis and management are crucial to prevent worse outcomes. Due to limitations of coronary angiography (CA), the diagnosis of ostial LM stenosis solely based on CA may result in underdiagnosis of such lesions. Therefore, additional testing is often needed either by pressure wire or intravascular ultrasound (IVUS) to make appropriate diagnosis. We, hereby, present a case of left main ostial stenosis in a 56‐year‐old male that was missed on multiple coronary angiograms, and highlights many of the considerations in the diagnosis of LM disease.
Pulvinar sign and abnormally high CSF WBC in posterior reversible encephalopathy syndrome
Authors: Kagabo Whitney , Imam Kamran , Liu Antonio
Published: August 2020

Posterior reversible encephalopathy syndrome (PRES) is a reversible disease process in which cerebral edema is secondary to a trigger causes neurological symptoms. Our case presents an unusual MRI location and CSF analysis in a patient with PRES.
Acquired epidermodysplasia verruciformis in renal‐transplant recipients
Authors: Gara Soumaya , Jones Meriem , Litaiem Noureddine , Hedri Hafedh , Rammeh Soumaya , Zeglaoui Faten
Published: August 2020

Acquired epidermodysplasia verruciformis in renal‐transplant recipients is associated with a high risk for developing squamous cell carcinoma. An accurate diagnosis and a regular monitoring in this high‐risk population must be stressed.
Isomorphous substitution method to fabricating pure phase Al‐doped zinc malachite: defects driven promotion improvement and enhanced synergy between Cu−ZnO
Authors: Narkhede Nilesh , Zheng Huayan , Zhang Huacheng , Zhang Guoqiang , Li Zhong
Published: August 2020

A two‐step strategy for making Al‐doped pure‐phase zinc malachite has been demonstrated to improve the microstructure properties of Cu/ZnO/Al2O3 catalyst. The optimal incorporation of Al into the single‐phase zinc malachite lattice improved promotional effect of Al to utmost extent. Introduction of Al in zinc malachite lattice leads to a dispersion and stabilization of CuO domains and perceive maximum degree of intimate solid solution of the three metal oxides in the calcined catalysts owing to the enhanced “dilution” effect. The maximum of 8 mol% of Al based on Cu could be introduced in zinc malachite without any by‐phase formation. The best performing catalyst, IS32‐Al0.08C unveil ∼8.8‐fold increase in the methanol formation rate as compared to the unpromoted catalyst. Al was found to promote the synergy between Cu−ZnO by introducing defect sites as well as electronically modifying ZnO reducibility. For the first time, such an effective strategy of promoter incorporation is reported for the formation of Cu/ZnO/Al2O3 catalyst with exceptional microstructure properties.
Fe/Co Containing N‐Doped Hierarchical Porous Carbon Microcuboids and Microcylinders as Efficient Catalysts for Oxygen Reduction Reaction
Authors: Zu Zhao‐Yang , Mi Jian‐Li , Wu Bo , Liu Lu
Published: August 2020

Transition metal‐nitrogen‐carbon (M−N−C) materials have received extensive attention as promising catalysts for oxygen reduction reaction (ORR). The surface morphology and the pore structure of the carbon supports have important effects on the ORR activity. Herein, metal‐organic complexes were prepared via a simple NaOH‐mediated method by the organometallic reaction of Fe3+/Co2+ ions and benzimidazole in the presence of polyvinylpyrrolidone. Metal‐organic complexes with either cuboid or cylindrical morphologies were obtained by modulating the initial ratio of Fe3+/Co2+. FeCo containing N‐doped carbon catalysts (FexCoy−N−C) decorated with FexCoy nanoparticles were then fabricated by a direct carbonization of the metal‐organic complexes. FexCoy−N−C catalysts have hierarchical micro‐/mesoporous structure and retain the morphologies of microcuboids and microcylinders of the metal‐organic complexes precursors. The Fe1Co7−N−C exhibits promising catalytic activity with an onset potential of 0.967 V, a half‐wave potential of 0.816 V, and a limiting current density of 4.86 mA cm−2 in 0.1 M KOH. The ORR catalytic activity should be attributed to the FeCo−Nx active sites and the encapsulated FeCo alloy nanoparticles activating the surrounding N‐doped carbon layers.
Preparation of High‐Density Fuel Through Dimerization of β‐Pinene
Authors: Xu Juan , Zhu Ping , Liu Xiangyi , Hou Ying , Yang Xiaoqin , Shan Shaoyun , Ma Yong , Pan Duo , Dong Binbin , Guo Zhanhu
Published: August 2020

High‐density fuel was prepared by catalytic dimerization and subsequent hydrogenation. Different amounts of phosphotungstic acid (H3PW12O40, HPW) were loaded on mesoporous silica (SBA‐15) by a simple impregnation method to prepare HPW/SBA‐15 catalysts. The prepared catalysts were mesoporous. Characterizations indicated that the dispersion and the specific surface area depend on the HPW amount. The obtained dimers from catalytic dimerization of β‐pinene underwent isomerization and then dimerized to form the heterogeneous products. At the optimum load of HPW, the HPW/SBA‐15 catalyst displayed the highest catalytic activity and the increased yield of dimer for a 3‐h reaction. After the subsequent hydrogenation reaction, the obtained hydrogenated dimer products displayed a density and a volume calorific value comparable to those of commercial JP‐10.
Recent advances and strategies in the stabilization of single‐atom catalysts for electrochemical applications
Authors: Li Junjie , Zhang Lei , Doyle‐Davis Kieran , Li Ruying , Sun Xueliang
Published: August 2020

Owing to the rapidly increasing consumption of fossil fuels, finding clean and reliable new energy sources is of the utmost importance. Thus, developing highly efficient and low‐cost catalysts for electrochemical reactions in energy conversion devices is crucial. Single‐atom catalysts (SACs) with maximum metal atom utilization efficiency and superior catalytic performance have attracted significant attention, especially for electrochemical reactions. However, because of the highly unsaturated coordination environment, the stability of SACs can be a challenge for practical applications. In this review, we will summarize the strategies to increase the stability of SACs and synthesizing stable SACs, as well as the application of SACs in electrochemical reactions. Finally, we offer a perspective on the development of advanced SACs through rational design and a deeper understanding of SACs with the help of in situ or operando techniques in electrochemical reactions.
Simple Synthesis of a Heterocyclophane Exhibiting Anti‐c‐Met Activity by Acting as a Hatch Blocking Access to the Active Site**
Authors: Takimoto Tatsuya , Sasaki Hideaki , Tsue Hirohito , Takahashi Hiroki , MacKerell Alexander D. , Nakamura Ayumi , Nakano Katsuya , Okazaki Eori , Betsuyaku Tatsuki , Tachibana Ryosuke , Hioki Kazuhito , Yoluk Ozge , Jo Sunhwan
Published: August 2020

A simple approach to the synthesis of heterocyclophane consisting of two 4,4’‐bithiazoles has been developed in mild conditions. The heterocyclophane with two short chains was conveniently prepared by Hantzsch thiazoles synthesis using the reaction of 3‐tert‐butoxycarbonyl‐3‐azapentanethiocarboxamide with 1,4‐dibromobutane‐2,3‐dione in methanol under reflux for only 15 min. Amino groups at the linkers of this heterocyclophane can be functionalized to give acylated and carbamate derivatives. Their properties as protein kinase inhibitors were investigated, and one of the heterocyclophanes exhibited specific anti‐activity for c‐mesenchymal epithelial transition factor (IC50=603 nm), among seven types of protein kinases investigated. The computational site identification by ligand competitive saturation method was used to determine why the one heterocyclophane exhibited strong anti‐activity for c‐mesenchymal epithelial transition factor.
Hierarchical Carbon Nanowire/Ni@MnO2 Nanocomposites for High‐Performance Asymmetric Supercapacitors
Authors: Kang Chenxia , Fang Ju , Fu Likang , Li Shuxian , Liu Qiming
Published: August 2020

A 3D hierarchical carbon cloth/nitrogen‐doped carbon nanowires/Ni@MnO2 (CC/N‐CNWs/Ni@MnO2) nanocomposite electrode was rationally designed and prepared by electrodeposition. The N‐CNWs derived from polypyrrole (PPy) nanowires on the carbon cloth have an open framework structure, which greatly increases the contact area between the electrode and electrolyte and provides short diffusion paths. The incorporation of the Ni layer between the N‐CNWs and MnO2 is beneficial for significantly enhancing the electrical conductivity and boosting fast charge transfer as well as improving the charge‐collection capacity. Thus, the as‐prepared 3D hierarchical CC/N‐CNWs/Ni@MnO2 electrode exhibits a higher specific capacitance of 571.4 F g−1 compared with those of CC/N‐CNWs@MnO2 (311 F g−1), CC/Ni@MnO2 (196.6 F g−1), and CC@MnO2 (186.1 F g−1) at 1 A g−1 and remarkable rate capability (367.5 F g−1 at 10 A g−1). Moreover, asymmetric supercapacitors constructed with CC/N‐CNWs/Ni@MnO2 as cathode material and activated carbon as anode material deliver an impressive energy density of 36.4 W h kg−1 at a power density of 900 W kg−1 and a good cycling life (72.8 % capacitance retention after 3500 cycles). This study paves a low‐cost and simple way to design a hierarchical nanocomposite electrode with large surface area and superior electrical conductivity, which has wide application prospects in high‐performance supercapacitors.
Stabilization of the Triplet Biradical Intermediate of 5‐Methylcytosine Enhances Cyclobutane Pyrimidine Dimer (CPD) Formation in DNA
Authors: Lee Wook , Matsika Spiridoula
Published: August 2020

Cyclobutane pyrimidine dimer (CPD) is a photoproduct formed by two stacked pyrimidine bases through a cycloaddition reaction upon irradiation. Owing to its close association with skin cancer, the mechanism of CPD formation has been studied thoroughly. Among many aspects of CPD, its formation involving 5‐methylcytosine (5mC) has been of special interest because the CPD yield is known to increase with C5‐methylation of cytosine. In this work, high‐level quantum mechanics/molecular mechanics (QM/MM) calculations are used to examine a previously experimentally detected pathway for CPD formation in hetero (thymine‐cytosine and thymine‐5mC) dipyrimidines, which is facilitated through intersystem crossing in thymine and formation of a triplet biradical intermediate. A DNA duplex model system containing a core sequence TmCG or TCG is used. The stabilization of a radical center in the biradical intermediate by the methyl group of 5mC can lead to increased CPD yield in TmCG compared with its non‐methylated counterpart, TCG, thereby suggesting the existence of a new pathway of CPD formation enhanced by 5mC.
Structure‐Guided Design of Formate Dehydrogenase for Regeneration of a Non‐Natural Redox Cofactor
Authors: Guo Xiaojia , Wang Xueying , Liu Yuxue , Li Qing , Wang Junting , Liu Wujun , Zhao Zongbao K.
Published: August 2020

Formate dehydrogenase (FDH) has been widely used for the regeneration of the reduced nicotinamide adenine dinucleotide (NADH). To utilize nicotinamide cytosine dinucleotide (NCD) as a non‐natural redox cofactor, it remains challenging as NCDH, the reduced form of NCD, has to be efficiently regenerated. Here we demonstrate successful engineering of FDH for NCDH regeneration. Guided by the structural information of FDH from Pseudomonas sp. 101 (pseFDH) and the NAD–pseFDH complex, semi‐rational strategies were applied to design mutant libraries and screen for NCD‐linked activity. The most active mutant reached a cofactor preference switch from NAD to NCD by 3700‐fold. Homology modeling analysis showed that these mutants had reduced cofactor binding pockets and dedicated hydrophobic interactions for NCD. Efficient regeneration of NCDH was implemented by powering an NCD‐dependent D‐lactate dehydrogenase for stoichiometric and stereospecific reduction of pyruvate to D‐lactate at the expense of formate.
Metalloporphyrin‐Based Metal–Organic Frameworks on Flexible Carbon Paper for Electrocatalytic Nitrite Oxidation
Authors: Pila Taweesak , Chirawatkul Prae , Piyakeeratikul Panchanit , Somjit Vetiga , Sawangphruk Montree , Kongpatpanich Kanokwan
Published: August 2020

Deposition of redox‐active metal–organic frameworks (MOFs) as thin films on conductive substrates is of great importance to improve their electrochemical performance and durability. In this work, a series of metalloporphyrinic MOF crystals was successfully deposited as thin films on carbon fiber paper (CFP) substrates, which is an alternative to rigid glass substrates. The specific dimensions of the obtained films could be adjusted easily by simple cutting. Metalloporphyrinic MOFs on CFP with different active metal species have been employed for electrochemical conversion of the carcinogenic nitrite into the less toxic nitrate. The MOFs on CFP exhibit remarkable improvement in terms of the electrocatalytic performance and reusability compared with the electrodes prepared from MOF powder. The contribution from metal species of the porphyrin units and reaction mechanisms was elucidated based on the findings from X‐ray photoelectron spectroscopy (XPS) and in situ X‐ray absorption near edge structure (XANES) measured during the electrochemical reaction. By integrating the redox‐active property of metalloporphyrinic MOFs and high conductivity of CFP, MOF thin films on CFP provided a significant improvement of electrocatalytic performance to detoxify the carcinogenic nitrite with good stability.
Acidic Monosaccharides become Incorporated into Calcite Single Crystals**
Authors: Lang Arad , Mijowska Sylwia , Polishchuk Iryna , Fermani Simona , Falini Giuseppe , Katsman Alexander , Marin Frédéric , Pokroy Boaz
Published: August 2020

Carbohydrates, along with proteins and peptides, are known to represent a major class of biomacromolecules involved in calcium carbonate biomineralization. However, in spite of multiple physical and biochemical characterizations, the explicit role of saccharide macromolecules (long chains of carbohydrate molecules) in mineral deposition is not yet understood. In this study, we investigated the influence of two common acidic monosaccharides (MSs), the two simplest forms of acidic carbohydrates, namely glucuronic and galacturonic acids, on the formation of calcite crystals in vitro. We show here that the size, morphology, and microstructure of calcite crystals are altered when they are grown in the presence of these MSs. More importantly, these MSs were found to become incorporated into the calcite crystalline lattice and induce anisotropic lattice distortions, a phenomenon widely studied for other biomolecules related to CaCO3 biomineralization, but never before reported in the case of single MSs. Changes in the calcite lattice induced by MSs incorporation were precisely determined by high‐resolution synchrotron powder X‐ray diffraction. We believe that the results of this research may deepen our understanding of the interaction of saccharide polymers with an inorganic host and shed light on the implications of carbohydrates for biomineralization processes.
Solid‐State Isolation of Cyclic Alkyl(Amino) Carbene (cAAC)‐Supported Structurally Diverse Alkali Metal‐Phosphinidenides
Authors: Kulkarni Aditya , Arumugam Selvakumar , Francis Maria , Reddy Pulikanti Guruprasad , Nag Ekta , Gorantla Sai Manoj N. V. T. , Mondal Kartik Chandra , Roy Sudipta
Published: August 2020

Cyclic alkyl(amino) carbene (cAAC)‐supported, structurally diverse alkali metal‐phosphinidenides 2–5 of general formula ((cAAC)P‐M)n(THF)x [2: M=K, n=2, x=4; 3: M=K, n=6, x=2; 4: M=K, n=4, x=4; 5: M=Na, n=3, x=1] have been synthesized by the reduction of cAAC‐stabilized chloro‐phosphinidene cAAC=P‐Cl (1) utilizing metallic K or KC8 and Na‐naphthalenide as reducing agents. Complexes 2–5 have been structurally characterized in solid state by NMR studies and single crystal X‐ray diffraction. The proposed mechanism for the electron transfer process has been well‐supported by cyclic voltammetry (CV) studies and Density Functional Theory (DFT) calculations. The solid state oligomerization process has been observed to be largely dependent on the ionic radii of alkali metal ions, steric bulk of cAAC ligands and solvation/de‐solvation/recombination of the dimeric unit [(cAAC)P‐M(THF)x]2.
Enantioselective Synthesis of Tetrahydroquinolines viaOne‐Pot Cascade Biomimetic Reduction†
Authors: Zhao Zi‐Biao , Li Xiang , Chen Mu‐Wang , Wu Bo , Zhou Yong‐Gui
Published: August 2020

Summary of main observation and conclusion

A novel and efficient protocol for the synthesis of chiral tetrahydroquinoline derivatives with excellent enantioselectivities and high yields has been developed through one‐pot cascade biomimetic reduction. The detailed reaction pathway includes the acid‐catalyzed and ruthenium‐catalyzed formation of aromatic quinoline intermediates and biomimetic asymmetric reduction.
ReadySim: A computational framework for building explicit finite element musculoskeletal simulations directly from motion laboratory data
Authors: Hume Donald R. , Rullkoetter Paul J. , Shelburne Kevin B.
Published: August 2020

Musculoskeletal modeling allows researchers insight into joint mechanics which might not otherwise be obtainable through in vivo or in vitro studies. Common musculoskeletal modeling techniques involve rigid body dynamics software which often employ simplified joint representations. These representations have proven useful but are limited in performing single‐framework deformable analyzes in structures of interest. Musculoskeletal finite element (MSFE) analysis allows for representation of structures in sufficient detail to obtain accurate solutions of the internal stresses and strains including complex contact conditions and material representations. Studies which performed muscle force optimization directly in a finite element framework were often limited in complexity to minimize computational time. Recent advances in computational efficiency and control schemes for muscle force prediction have made these solutions more practical. Yet, the formulation of subject‐specific simulations remains a challenging problem. The objectives of this work were to develop an open‐source computational framework to build and run simulations which (a) scale the size of MSFE models and efficiently estimate (b) joint kinematics and (c) muscle forces from human motion data collected in a typical gait laboratory. A computational framework was built using MATLAB and Python to interface with model input and output files. The software uses laboratory marker data to scale model segment lengths and estimate joint kinematics. Concurrent muscle force and tissue strain estimations are performed based on the estimated kinematics and ground reaction forces. This software will improve the usability and consistency of single‐framework MSFE simulations. Both software and template model are made freely available on SimTK.Novelty Statement

Single framework musculoskeletal modeling directly in a finite element environment for muscle force estimation and tissue strain analysis.

Open dissemination of unilateral musculoskeletal finite element model and software used in manuscript
Spectral radiance reconstruction from trichromatic camera responses based on orthogonal test and regularized algorithm
Authors: Xie Xufen , Shang Yingying , Zhu Jieyu , Liao Ningfang , Wu Wenmin , Liang Jing , Fu Chaoqun
Published: August 2020

Reconstruction of spectral information based on multi‐channel image system is a significant problem in color reproduction, detection, and recognition. A spectral radiance reconstruction from trichromatic digital camera responses is researched in this article. The mapping relationship between the trichromatic imaging system response and the incident spectral radiance is analyzed. Then, in order to remove the ill‐posedness of the problem, a regularized constraint solution model of spectral radiance reconstruction matrix is established. And the spectral radiance can be reconstructed by spectral radiance reconstruction matrices and trichromatic imaging system response. Finally, the spectral radiance reconstruction matrix is estimated by the system radiometric calibration experiment. The input radiance is offered by a LCD display. A 3‐factor and 9‐level orthogonal test is designed for the calibration experiment, and a test set of 24 colors is used for precision analysis. The results show that the average relative mean error of our method is 8.69%, it is lower than that of Wiener filtering method by 2.84%. The method can reconstruct spectral radiance information effectively.
Context‐aware routing framework for duty‐cycled wireless sensor networks
Authors: Ghrab Dhouha , Jemili Imen , Belghith Abdelfettah , Mosbah Mohamed
Published: August 2020

As sensor nodes are power constrained, saving energy and prolonging network lifetime have been given the greatest priority in the design of routing protocols in wireless sensor networks (WSNs). In this regard, duty‐cycling is broadly utilized as an underlying MAC (Medium Access Control)‐based protocol for routing solutions. In this regard, a cross‐layer approach, integrating MAC and routing protocols, is required to achieve a trade‐off between energy efficiency and communication reliability, through adapting nodes duty‐cycle to routing decisions. Besides, with the proliferation of WSNs applications in various domains, achieving energy efficiency should not be performed while ignoring the diverse quality of service (QoS) demands of the considered applications to ensure their well functioning. In this context, we propose a context‐aware routing framework under duty‐cycled networks, a generic framework that allows to support heterogeneous applications and traffic patterns. An evaluation of the framework is also proposed in this paper. Results prove the effectiveness of context‐awareness and the cross‐layer interaction between the different modules of the framework to guarantee desired QoS while reducing energy consumption.
Chemistry in Times of Artificial Intelligence
Authors: Gasteiger Johann
Published: August 2020

Chemists have to a large extent gained their knowledge by doing experiments and thus gather data. By putting various data together and then analyzing them, chemists have fostered their understanding of chemistry. Since the 1960s, computer methods have been developed to perform this process from data to information to knowledge. Simultaneously, methods were developed for assisting chemists in solving their fundamental questions such as the prediction of chemical, physical, or biological properties, the design of organic syntheses, and the elucidation of the structure of molecules. This eventually led to a discipline of its own: chemoinformatics. Chemoinformatics has found important applications in the fields of drug discovery, analytical chemistry, organic chemistry, agrichemical research, food science, regulatory science, material science, and process control. From its inception, chemoinformatics has utilized methods from artificial intelligence, an approach that has recently gained more momentum.
Isoprene Reactivity on Water Surfaces from ab initio QM/MM Molecular Dynamics Simulations
Authors: Martins‐Costa Marilia T. C. , Ruiz‐López Manuel F.
Published: August 2020

Isoprene is the most abundant volatile organic compound in the atmosphere after methane. While gas‐phase processes have been widely studied, the chemistry of isoprene in aqueous environments is less well known. Nevertheless, some experiments have reported unexpected reactivity at the air‐water interface. In this work, we have carried out combined quantum‐classical molecular dynamics simulations of isoprene at the air‐water interface, as well as ab initio and density functional theory calculations on isoprene‐water complexes. We report the first calculation of the thermodynamics of adsorption of isoprene at the water surface, examine how hydration influences its electronic properties and reactivity indices, and estimate the OH‐initiated oxidation rate. Our study indicates that isoprene interacts with the water surface mainly through H−π bonding. This primary interaction mode produces strong fluctuations of the π and π* bond stabilities, and therefore of isoprene's chemical potential, nucleophilicity and ionization potential, anticipating significant dynamical effects on its reactivity at the air‐water interface. Using data from the literature and free energies reported in our work, we have estimated the rate of the OH‐initiated oxidation process at the air‐water interface (5.0×1012 molecule cm−3 s−1) to be about 7 orders of magnitude larger than the corresponding rate in the gas phase (8.2×105 molecule cm−3 s−1). Atmospheric implications of this result are discussed.
A Series of Discrete Dichloride Dihydrates: Characterisation and Symmetry Effects
Authors: Senthooran Rathiga , Curnow Owen J. , Brenner Thomas , Weiss Robert , Ferreras Manuel , Crittenden Deborah L.
Published: August 2020

A series of three discrete dichloride dihydrates [Cl2(H2O)2]2− have been isolated with different triaminocyclopropenium (TAC) cations and with different crystallographic symmetries. The cluster exhibits D2h symmetry with the tris(dimethylamino)cyclopropenium cation [C3(NMe2)3]+, C2h symmetry with the fluorinated cation [C3(N(CH2CF3)2)(NBu2)2]+ (containing two 2,2,2‐trifluoroethyl substituents) and C2v symmetry with the more fluorinated [C3(N(CH2CF3)2)2(NBu2)]+ cation. The effect of symmetry on the infrared spectra of the dichloride ion‐pair clusters, as well as deuterated analogues, has been investigated. The D2h‐ and C2h‐symmetric clusters each exhibit two stretching bands in the infrared at 3427 and 3368 cm−1 for D2h symmetry and 3444 and 3392 cm−1 for C2h symmetry, whereas the C2v‐symmetric cluster exhibits three bands at 3475, 3426 and 3373 cm−1. Computational studies were carried out on a [Cl2(H2O)2]2− cluster with C2v symmetry to aid the infrared band assignments.
A Low‐Cost Tebuconazole‐Based Screening Test for Azole‐Resistant Aspergillus fumigatus
Authors: Brackin Amelie P. , Shelton Jennifer M. G. , Abdolrasouli Alireza , Fisher Matthew C. , Sewell Thomas R.
Published: August 2020

The global emergence of azole resistance in Aspergillus fumigatus is resulting in health and food security concerns. Rapid diagnostics and environmental surveillance methods are key to understanding the distribution and prevalence of azole resistance. However, such methods are often associated with high costs and are not always applicable to laboratories based in the least‐developed countries. Here, we present and validate a low‐cost screening protocol that can be used to differentiate between azole‐susceptible “wild‐type” and azole‐resistant A. fumigatus isolates. © 2020 The Authors.

Basic Protocol 1: Preparation of Tebucheck multi‐well plates

Basic Protocol 2: Inoculation of Tebucheck multi‐well plates
An experimental test of the impact of corporate social responsibility on consumers' purchasing behavior: The mediation role of trust
Authors: Tian Yuan , Hung Chiako , Frumkin Peter
Published: August 2020

Technology companies have widely used corporate social responsibility (CSR) as a strategy to attract more consumers. However, little is known about which specific CSR practices work best to shape consumers' purchasing behavior. This study adopts a between‐subject lab experiment to investigate the effects of four different kinds of CSR practices on consumers' purchasing behavior and to understand their underlying mechanisms. The results indicate that CSR in the domain of environmental protection is most influential for a high‐tech company when it comes to attracting consumers and driving purchasing behavior. Additionally, the results indicate a mediating role of consumers' trust in the CSR purchasing relationship. This study suggests that high‐tech companies seeking to maximize sales should consider focusing their CSR practices on the environmental domain and should view consumers' trust as a critical end rather than a means to greater profits.
A systematic review of factors associated with uncontrolled diabetes and meta‐analysis of its prevalence in Saudi Arabia since 2006
Authors: Alsuliman Mohammed A. , Alotaibi Saad A. , Zhang Qi , Durgampudi Praveen K.
Published: August 2020

The study aims to systematically review the literature for risk factors associated with poor glycaemic control among type 2 diabetes mellitus (T2DM) patients in Saudi Arabia (SA) and conducts a meta‐analysis of its prevalence. Following the Preferred Reporting Items for Systematic Reviews and Meta‐Analyses (PRISMA) protocol, we searched the Scopus, PubMed, PsycINFO, Web of Science, and CINAHL Plus databases from May to November 2018. The search terms were T2DM, glycaemic control, and SA. The inclusion criteria include the following: observational studies which were conducted in T2DM patients in SA reporting prevalence or/and personal, psychological or behavioural predictors in papers published after 2006. Articles were assessed using a modified Strengthening the Reporting of Observational Studies in Epidemiology (STROBE) tool. Studies included in the meta‐analysis defined uncontrolled T2DM as glycated haemoglobin ≥7% (53 mmol/mol), and reported results were based on a random‐effects model. Eighteen of the following articles (3 retrospective cohort studies, 1 case–control study, and 14 cross‐sectional studies) were included. The quality of the studies (high: 2; moderate: 7, and low: 9) varied. The pooled prevalence of uncontrolled T2DM in SA was 77.7% (95% CI, 71.2–84.2). In the included studies, the most consistent predictors of poor glycaemic control were longer diabetes duration, lack of self‐efficacy, and low knowledge of diabetes. However, significant variations in research designs were observed across the studies. A national diabetes prevention and treatment program is needed to lessen the burden of diabetes in SA. Future studies should address the personal, psychological, and behavioural factors of poor glycaemic control in SA at national level.
Relationship between eating disorder duration and treatment outcome: Systematic review and meta‐analysis
Authors: Radunz Marcela , Keegan Ella , Osenk Ivana , Wade Tracey D.
Published: August 2020

Objective

This systematic review and meta‐analysis examine the contribution of duration to treatment outcome for eating disorders.

Method

Studies (n = 31) were identified that examined associations (r) between duration and 45 different outcomes. We were unable to extract r for seven studies (9 outcomes) and extracted r for 36 outcomes across 24 studies (2,349 participants). Indicators of treatment outcome were heterogeneous and thus a series of different meta‐analyses, aimed at increasing homogeneity, were conducted.

Results

First, we examined the average effect size for one primary eating disorder related outcome from each of the 24 studies. There was no association between duration and treatment outcome (r = .05, 95% CI: −.03:.13), with high heterogeneity. Second, we conducted three sub‐group analyses to explore possible sources of heterogeneity (diagnosis: anorexia nervosa versus bulimia nervosa; nature of the outcome: binary versus continuous; or type of outcome: binary indicator of recovery, eating disorder psychopathology, weight gain). There was no significant moderation or associations between duration and outcome (ranging from .02–.08), with low to medium heterogeneity. Third, two stand‐alone analyses examined outcomes related to weight gain (n = 8) and eating disorder psychopathology (n = 5), with nonsignificant rs of .23/−.06, respectively. High levels of heterogeneity were present.

Discussion

Duration did not influence treatment outcome across any of our meta‐analyses. Increasing homogeneity and power will allow more stable estimates of the impact of duration on outcome to be calculated; to this end, future treatment studies should include outcome related to weight gain (anorexia nervosa) and improvements in eating disorder psychopathology.
Fine‐scale habitat selection by sympatric Canada lynx and bobcat
Authors: Morin Samantha J. , Bowman Jeff , Marrotte Robby R. , Fortin Marie‐Josée
Published: August 2020

The Canada lynx (Lynx canadensis) and the bobcat(Lynx rufus) are closely related species with overlap at their range peripheries, but the factors that limit each species and the interactions between them are not well understood. Habitat selection is a hierarchical process, in which selection at higher orders (geographic range, home range) may constrain selection at lower orders (within the home range). Habitat selection at a very fine scale within the home range has been less studied for both lynx and bobcat compared to selection at broader spatiotemporal scales. To compare this fourth‐order habitat selection by the two species in an area of sympatry, we tracked lynx and bobcat during the winters of 2017 and 2018 on the north shore of Lake Huron, Ontario. We found that both lynx and bobcat selected shallower snow, higher snowshoe hare abundance, and higher amounts of coniferous forest at the fourth order. However, the two species were spatially segregated at the second order, and lynx were found in areas with deeper snow, more snowshoe hare, and more coniferous forest. Taken together, our findings demonstrate that the lynx and bobcat select different resources at the second order, assorting along an environmental gradient in the study area, and that competition is unlikely to be occurring between the two species at finer scales.
Long‐lived larch clones may conserve adaptations that could restrict treeline migration in northern Siberia
Authors: Kruse Stefan , Kolmogorov Aleksey I. , Pestryakova Luidmila A. , Herzschuh Ulrike
Published: August 2020

The occurrence of refugia beyond the arctic treeline and genetic adaptation therein play a crucial role of largely unknown effect size. While refugia have potential for rapidly colonizing the tundra under global warming, the taxa may be maladapted to the new environmental conditions. Understanding the genetic composition and age of refugia is thus crucial for predicting any migration response.

Here, we genotype 194 larch individuals from an ~1.8 km2 area in northcentral Siberia on the southern Taimyr Peninsula by applying an assay of 16 nuclear microsatellite markers. For estimating the age of clonal individuals, we counted tree rings at sections along branches to establish a lateral growth rate that was then combined with geographic distance.

Findings reveal that the predominant reproduction type is clonal (58.76%) by short distance spreading of ramets. One outlier of clones 1 km apart could have been dispersed by reindeer. In clonal groups and within individuals, we find that somatic mutations accumulate with geographic distance. Clonal groups of two or more individuals are observed. Clonal age estimates regularly suggest individuals as old as 2,200 years, which coincides with a major environmental change that forced a treeline retreat in the region.

We conclude that individuals with clonal growth mode were naturally selected as it lowers the likely risk of extinction under a harsh environment. We discuss this legacy from the past that might now be a maladaptation and hinder expansion under currently strongly increasing temperatures.
Contrasting mitochondrial diversity of European starlings (Sturnus vulgaris) across three invasive continental distributions
Authors: Bodt Louise Hart , Rollins Lee Ann , Zichello Julia M.
Published: August 2020

European starlings (Sturnus vulgaris) represent one of the most widespread and problematic avian invasive species in the world. Understanding their unique population history and current population dynamics can contribute to conservation efforts and clarify evolutionary processes over short timescales. European starlings were introduced to Central Park, New York in 1890, and from a founding group of about 100 birds, they have expanded across North America with a current population of approximately 200 million. There were also multiple introductions in Australia in the mid‐19th century and at least one introduction in South Africa in the late 19th century. Independent introductions on these three continents provide a robust system to investigate invasion genetics. In this study, we compare mitochondrial diversity in European starlings from North America, Australia, and South Africa, and a portion of the native range in the United Kingdom. Of the three invasive ranges, the North American population shows the highest haplotype diversity and evidence of both sudden demographic and spatial expansion. Comparatively, the Australian population shows the lowest haplotype diversity, but also shows evidence for sudden demographic and spatial expansion. South Africa is intermediate to the other invasive populations in genetic diversity but does not show evidence of demographic expansion. In previous studies, population genetic structure was found in Australia, but not in South Africa. Here we find no evidence of population structure in North America. Although all invasive populations share haplotypes with the native range, only one haplotype is shared between invasive populations. This suggests these three invasive populations represent independent subsamples of the native range. The structure of the haplotype network implies that the native‐range sampling does not comprehensively characterize the genetic diversity there. This study represents the most geographically widespread analysis of European starling population genetics to date.
Habitat matters – Strong genetic and epigenetic differentiation in Linum catharticum from dry and wet grasslands
Authors: Pagel Ellen , Poschlod Peter , Reisch Christoph
Published: August 2020

Plant species differ in their ecological amplitude, with some species occurring in very different habitats under strongly differentiated environmental conditions. We were interested in to what extent the occurrence of Linum catharticum in dry calcareous grasslands (Bromion) and wet litter meadows (Molinion), two habitats on opposing ends concerning, for example, moisture level, is reflected on the genetic and epigenetic level. Using AFLP (amplified fragment length polymorphisms) and MSAP (methylation sensitive amplification polymorphisms) analyses, we studied the genetic and epigenetic variation of L. catharticum from calcareous grasslands and litter meadows. From each habitat, we included five study sites with 16 individuals per sampling location. We observed lower genetic than epigenetic diversity, but considerable differentiation among habitats, which was stronger on the genetic than the epigenetic level. Additionally, we observed a strong correlation of genetic and epigenetic distance, irrespective of geographic distance. The dataset included a large portion of fragments exclusively found in individuals from one or the other habitat. Some epigenetic fragments even occurred in different methylation states depending on the habitat. We conclude that environmental effects act on both the genetic and epigenetic level, producing the clear differentiation among plant individuals from calcareous grasslands and litter meadows. These results may also point into the direction of ecotype formation in this species.
Cool as a moose: How can browsing counteract climate warming effects across boreal forest ecosystems?
Authors: Vuorinen Katariina E. M. , Kolstad Anders L. , De Vriendt Laurent , Austrheim Gunnar , Tremblay Jean‐Pierre , Solberg Erling J. , Speed James D. M.
Published: August 2020

Herbivory has potential to modify vegetation responses to climatic changes. However, climate and herbivory also affect each other, and rarely work in isolation from other ecological factors, such as plant–plant competition. Thus, it is challenging to predict the extent to which herbivory can counteract, amplify, or interact with climate impacts on ecosystems. Here, we investigate how moose modify climatic responses of boreal trees by using experimental exclosures on two continents and modeling complex causal pathways including several climatic factors, multiple tree species, competition, tree height, time, food availability, and herbivore presence, density, and browsing intensity. We show that moose can counteract, that is, “cool down” positive temperature responses of trees, but that this effect varies between species depending on moose foraging preferences. Growth of preferred deciduous trees was strongly affected by moose, whereas growth of less preferred conifers was mostly driven by climate and tree height. In addition, moose changed temperature responses of rowan in Norway and balsam fir in Canada, by making fir more responsive to temperature but decreasing the strength of the temperature response of rowan. Snow protected trees from browsing, and therefore moose “cooling power” might increase should a warming climate result in decreased snow cover. Furthermore, we found evidence of indirect effects of moose via plant–plant competition: By constraining growth of competing trees, moose can contribute positively to the growth of other trees. Our study shows that in boreal forests, herbivory cooling power is highly context dependent, and in order to understand its potential to prevent changes induced by warming climate, species differences, snow, competition, and climate effects on browsing need to be considered.
Assessment of the reliability of vanadium‐redox flow batteries
Authors: Reichelt Florian , Müller Karsten
Published: August 2020

Redox flow batteries are an interesting energy storage technology because they allow separate scaling of power and capacity. For their utilization on large scale, it is crucial to ensure reliable operation. Failure modes of elements of the system have been evaluated, both, regarding failure rate and severity of the different failures. As the main failure mode directly linked to a specific component of the redox flow technology, degradation of the membrane due to oxidation by vanadium ions has been identified. However, it is demonstrated that reliability is not solely determined by the specific electrochemistry of the technology. A huge share of the overall failure rate is due to mechanical components such as pumps, valves, and sealing. Based on the findings it can be recommended to design the systems with a certain redundancy regarding cells and pumps but avoid excessive redundancy. This is crucial not only because of high CAPEX of redundant systems, but also because of the increased complexity with more valves and connections required for integrating redundant units.
A numerical study of entropy generation in radiative Casson nanofluid flow
Authors: Oyelakin Ibukun Sarah , Sibanda Precious
Published: August 2020

In this study, we investigate entropy generation in a Casson nanofluid flow over a moving wedge. The system is subjected to radiation‐conduction interaction while the fluid transport properties are variable. In some earlier studies, fluid transport properties like viscosity and thermal conductivity, if not constant, depended on the fluid temperature. However, in this study, we assume fluid transport properties that depend on the nanoparticle volume fraction. In addition, we assume free nanoparticle movement and thermophoretic diffusion at the concentration boundary. We linearize the transport equations, and solve using a spectral collocation technique. We present an analysis of the accuracy and convergence rate of the method and give a comparison with earlier studies. The impact of some parameters on entropy generation, drag coefficient, heat, and mass transport is discussed. The study shows, among other results, that irreversibility due to heat transfer is a potent factor in the entropy generation rate. An increase in the variable viscosity increases fluid motion and species concentration but reduces the fluid temperature. The variable thermal conductivity parameter reduces the temperature profiles, but the variable mass diffusivity leads to an increase in the nanoparticle concentration profiles. Here, we assume linear variable transport properties that are dependent on the nanoparticle concentration. Future extensions could, for example, focus on exponential variable transport properties, with nanoparticle concentration‐dependence.
A spatiotemporal model for multivariate occupancy data
Authors: Hepler Staci A. , Erhardt Robert J.
Published: August 2020

We present a multivariate occupancy model to simultaneously model the presence/absence of multiple species, and demonstrate its use with a goal of estimating parameters related to occupancy. The proposed model accounts for both spatial and temporal dependence within each species, as well as dependence across all species. These dependencies are addressed through random effects, defined so there is no confounding with estimating occupancy covariate effects. Data augmentation and specific choices for the random effects permit all Gibbs updates in the Markov chain Monte Carlo algorithm, making the model computationally efficient and scalable with the number of species and size of spatial domain. A simulation study shows that the model outperforms single‐species spatiotemporal occupancy models with regard to estimating occupancy parameters. We demonstrate the model with a three species camera trap study on Thomson's gazelle, wildebeest, and zebra in the Serengeti National Park of Tanzania, Africa.