bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electrochemical Formation of Cinnamaldehyde by the Electrolyte System N,N‐Diisopropylethylamine and 1,1,1,3,3,3‐Hexafluoropropan‐2‐ol
Authors: Imada Yasushi , Okada Yohei , Chiba Kazuhiro 
Published: March 2020

AbstractThe use of a supporting electrolyte has been a significant issue in electro‐organic chemistry because it can be wasteful and increase steps in terms of separation from target products. However, it is ideal for an electrolyte to play multiple roles in reactions, for example, as a feedstock or catalyst. We have discovered that the combination of N,N‐diisopropylethylamine (DIPEA) and 1,1,1,3,3‐hexafluoropropan‐2‐ol (HFIP) not only works as an electrolyte but also facilitates the electrochemical formation of cinnamaldehyde from benzaldehydes. We demonstrate that the synthesis of 20 cinnamaldehyde derivatives can be achieved by using this reaction. Isotope‐labeling experiments and 13C NMR investigations revealed the mechanistic aspects of this process, and confirmed that DIPEA is the C2 synthon of acetaldehyde and HFIP could also function as a Brønsted acid.
Reactivity of Diarylnitrenium Ions
Authors: Kütt Agnes , Jeschke Gunnar , Toom Lauri , Nerut Jaak , Reed Christopher A. 
Published: March 2020

AbstractHydride abstraction from diarylamines with the trityl ion is explored in an attempt to generate a stable diarylnitrenium ion, Ar2N+. Sequential H‐atom abstraction reactions ensue. The first H‐atom abstraction leads to intensely colored aminium radical cations, Ar2NH.+, some of which are quite stable. However, most undergo a second H‐atom abstraction leading to ammonium ions, Ar2NH2+. In the absence of a ready source of H‐atoms, a unique self‐abstraction reaction occurs when Ar=Me5C6, leading to a novel iminium radical cation, Ar=N.+Ar, which decays via a second self H‐atom abstraction reaction to give a stable iminium ion, Ar=N+HAr. These products differ substantially from those derived via photochemically produced diarylnitrenium ions.
Modeling Rheological Properties of HDPE Based on Polymerization Kinetics
Authors: Dernbach Maria , Kirsch Julian , Busch Markus 
Published: March 2020

AbstractA three‐step modeling approach to obtain rheological properties from the kinetics of the metallocene‐catalyzed homopolymerization of ethene is developed. With that, linear as well as slightly branched high‐density polyethylene is investigated. Therefore, a deterministic kinetic model of the metallocene‐catalyzed polymerization of ethene is set up and coupled with a Monte Carlo algorithm to obtain molecular weight distributions and polymeric microstructures. The topological information is used as input for the rheology model to compute linear and non‐linear rheological properties.
Early Drug‐Discovery Efforts towards the Identification of EP300/CBP Histone Acetyltransferase (HAT) Inhibitors
Authors: Huhn Annissa J. , Gardberg Anna S. , Poy Florence , Brucelle Francois , Vivat Valerie , Cantone Nico , Patel Gaurav , Patel Chirag , Cummings Richard , Sims Robert , Levell Julian , Audia James E. , Bommi‐Reddy Archana , Wilson Jonathan E. 
Published: March 2020

AbstractEP300 and CBP (KAT3A/3B) are two highly homologous, multidomain, epigenetic coregulators that play central roles in transcription through the acetylation of lysine residues on histones and other proteins. Both enzymes have been implicated in human diseases, especially cancer. From a high‐throughput screen of 191 000 compounds searching for EP300/CBP histone acetyltransferase (HAT) inhibitors, 18 compounds were characterized by a suite of biochemical enzymatic assays and biophysical methods, including X‐ray crystallography and native mass spectrometry. This work resulted in the discovery of three distinct mechanistic classes of EP300/CBP HAT inhibitors, including two classes not previously described. The profiles of an example of each class of inhibitor are described in detail. A subsequent medicinal chemistry effort led to the development of a novel class of orally bioavailable AcCoA‐competitive EP300/CBP HAT inhibitors with in vivo activity. We believe that this work will prove to be a useful guide for other groups interested in the development of HAT inhibitors.
Structure‐Based Design of FXIIIa‐Blockers: Addressing a Transient Hydrophobic Pocket in the Active Site of FXIIIa
Authors: Stieler Martin , Büchold Christian , Schmitt Marisa , Heine Andreas , Hils Martin , Pasternack Ralf , Klebe Gerhard 
Published: March 2020

AbstractBlood coagulation factor XIII (FXIII, F13) is considered to be a promising target for anticoagulants with reduced bleeding risk because of its unique position in the coagulation cascade downstream of thrombin. However, until now, no potent drug addressing FXIII has been available, indeed no compound has even entered clinical trials yet. In 2013, we published the co‐crystal structure of FXIII in the active state (FXIIIa°), thereby providing a detailed map of the active site for the rational design of potent FXIIIa blockers. Here we report, for the first time, a structure‐based approach to improving the affinity of FXIIIa inhibitors. FXIII was crystallized in complex with a methyl thiazole moiety to address a novel transient hydrophobic pocket close to the catalytic center. By subsequent structure‐based design to rationalize the introduction of an ethyl ester, the potency of the inhibitor was improved significantly compared to that of the parent lead compound. The occupancy of the hydrophobic pocket described here might turn out to be a key step in the development of a potent reversible and orally available FXIIIa blocker.
A hybrid adaptation strategy for reconstruction reflectance based on the given tristimulus values
Authors: Xu Yang , Zhang Congcong , Gao Cheng , Wang Zhifeng , Li Changjun 
Published: March 2020

AbstractRecently, Cao et al proposed an adaptive weighting method for the training samples for reflectance reconstruction according to both colorimetric and spectral reflectance similarities for a given vector defined by tristimulus values. It was shown the Cao et al method outperforms the other methods including the regression estimation method in terms of multiple evaluation criteria. In this article, motivated by the work of Cao et al, a hybrid weight is introduced, which results in the size of the training samples selected is half of that used by the Cao et al method. Simulation results showed that the proposed method performs equally well as or slightly better than the Cao et al method, but uses less central processing unit time than that used by the Cao et al method. It was also found that about 100 training samples selected is good enough for the proposed method.
Context‐aware pub/sub control method using reinforcement learning
Authors: Kim Joohyun , Hong Seohee , Hong Sengphil , Kim Jaehoon 
Published: March 2020

SummaryReinforcement learning (RL) is utilized in a wide range of real‐world applications. Typical applications include single agent‐based RL. However, most practical tasks require multiple agents for cooperative control processes. Multiple‐agent RL demands complicated design, and numerous design possibilities should be considered for its practical usefulness. We propose two RL implementations for a message‐queuing telemetry transport (MQTT) protocol system. Two types of implementations improve the communication efficiency of MQTT: (i) single‐broker‐agent implementation and (ii) multiple‐publisher‐agents implementation. We focused on different message priorities in a dynamic environment for each implementation. The proposed implementations improve communication efficiency by adjusting the loop cycle time of the broker or by learning the message importance. The proposed MQTT control scheme improves the battery efficiency of Internet‐of‐Things (IoT)‐based devices with relatively insufficient battery power.
The Effect of Phenyl Substitutions on Microstructures and Dynamics of Tetraalkylphosphonium Bis(trifluoro‐ methylsulfonyl)imide Ionic Liquids
Authors: Wang Yong‐Lei , Li Bin , Laaksonen Aatto , Yuan Jiayin 
Published: March 2020

AbstractExtensive atomistic simulations demonstrated that a gradual substitution of hexyl chains with phenyl groups in tetraalkylphosphonium cations results in remarkable changes in hydrogen bonding interactions, liquid structures and scattering structural functions, and rotational dynamics of hexyl chains and phenyl groups in tetraalkylphosphonium bis(trifluoromethylsulfonyl)imide ionic liquids. Hydrogen donor sites in hexyl chains present competitive characteristics with those in phenyl groups in coordinating anions, as well as their continuous and intermittent hydrogen bonding dynamics. Cation‐cation and anion‐anion spatial correlations show concomitant shift to short distances with decreased peak intensities with variations of cation structures, whereas cation‐anion correlations have a distinct shift to large radial distances due to decreased associations of anions with neighboring cations. These microstructural changes are qualitatively manifested in shifts of prominent peaks for prevalent charge alternations and adjacency correlations between ion species in scattering structural functions. Meanwhile, rotational dynamics of hexyl chains speed up, which, in turn, slow down rotations of phenyl groups, whereas anions exhibit imperceptible changes in their rotational dynamics. These computational results are intrinsically correlated with conformational flexibilities, molecular sizes, and steric hindrance effects of phenyl groups in comparison with hexyl chains, and constrained distributions of anions around cations in heterogeneous ionic environments.
Quantitative trait loci for field resistance to barley stripe rust derived from malting line 95SR316A
Authors: Esvelt Klos Kathy , Hayes Patrick , del Blanco Isabel Alicia , Chen Xianming , Filichkin Tanya , Helgerson Laura , Fisk Scott , Bregitzer Phil 
Published: March 2020

AbstractDeveloping improved barley (Hordeum vulgare L.) germplasm with resistance to barley stripe rust (BSR) has been a goal of several breeding programs since the introduction of this disease into the Americas. The USDA–ARS two‐rowed spring malting barley breeding line 95SR316A, while susceptible at the seedling stage, has field resistance to BSR. This study was conducted to identify markers useful for marker‐assisted selection for resistance to BSR. This line was used as a parent in two biparental mapping populations: 95SR316A × ‘Lenetah’ (susceptible), and 95SR316A × ‘Grannelose Zwiezelige’ (GZ; seedling resistance). Progeny were observed for response to BSR infection in the field at four location–years per population. Disease severity was taken as the percentage of leaf area infected. The 95SR316A × GZ (F5–derived recombinant inbred line [RIL]) and 95SR316A × Lenetah (doubled haploid) populations were genotyped using Illumina's 50K barley array. Interval mapping revealed quantitative trait loci (QTL) in both populations on chromosome 2H (Qpsh.316A.2Ha) near the p‐terminal, with the allele derived from 95SR316A contributing to lower disease severity. In addition, the 95SR316A × GZ population was segregating for a QTL on chromosome 2H (Qpsh.316A.2Hb) at ∼35 cM with effects on BSR observed in two location years. The 95SR316A × Lenetah population was segregating for Qpsh.316A.7H at 94.04 cM on chromosome 7H with peak logarithm of the odds (LOD) scores of 25.81, 36.75, and 5.35 observed in Corvallis, OR, in 2018, Davis, CA, in 2018, and Mt. Vernon, WA, in 2018, respectively. The QTL on chromosomes 3H, 5H, and 6H were observed in only single location–years in the 95SR316A × Lenetah population.
“Waste to Wealth”: Lignin as a Renewable Building Block for Energy Harvesting/Storage and Environmental Remediation
Authors: Wang Ding , Lee Sahng Ha , Kim Jinhyun , Park Chan Beum 
Published: March 2020

AbstractLignin is the second most earth‐abundant biopolymer having aromatic unit structures, but it has received less attention than other natural biomaterials. Recent advances in the development of lignin‐based materials, such as mesoporous carbon, flexible thin films, and fiber matrix, have found their way into applications to photovoltaic devices, energy‐storage systems, mechanical energy harvesters, and catalytic components. In this Review, we summarize and suggest another dimension of lignin valorization as a building block for the synthesis of functional materials in the fields of energy and environmental applications. We cover lignin‐based materials in the photovoltaic and artificial photosynthesis for solar energy conversion applications. The most recent technological evolution in lignin‐based triboelectric nanogenerators is summarized from its fundamental properties to practical implementations. Lignin‐derived catalysts for solar‐to‐heat conversion and oxygen reduction are discussed. For energy‐storage applications, we describe the utilization of lignin‐based materials in lithium‐ion rechargeable batteries and supercapacitors (e.g., electrodes, binders, and separators). We also summarize the use of lignin‐based materials as heavy‐metal adsorbents for environmental remediation. This Review paves the way to future potentials and opportunities of lignin as a renewable material for energy and environmental applications.
Mucins and their receptors in chronic lung disease
Authors: Denneny Emma , Sahota Jagdeep , Beatson Richard , Thornton David , Burchell Joy , Porter Joanna 
Published: March 2020

AbstractThere is growing recognition that mucus and mucin biology have a considerable impact on respiratory health, and subsequent global morbidity and mortality. Mucins play a critical role in chronic lung disease, not only by providing a physical barrier and clearing pathogens, but also in immune homeostasis. The aim of this review is to familiarise the reader with the role of mucins in both lung health and disease, with particular focus on function in immunity, infection and inflammation. We will also discuss their receptors, termed glycan‐binding proteins, and how they provide an attractive prospect for therapeutic intervention.
Return of the lysergamides. Part VI: Analytical and behavioural characterization of 1‐cyclopropanoyl‐d‐lysergic acid diethylamide (1CP‐LSD)
Authors: Brandt Simon D. , Kavanagh Pierce V. , Westphal Folker , Stratford Alexander , Odland Anna U. , Klein Adam K. , Dowling Geraldine , Dempster Nicola M. , Wallach Jason , Passie Torsten , Halberstadt Adam L. 
Published: March 2020

AbstractLysergic acid diethylamide (LSD) is a prototypical serotonergic psychedelic drug and the subject of many clinical investigations. In recent years, a range of lysergamides has emerged with the production of some being inspired by the existing scientific literature. Others, for example various 1‐acyl substituted lysergamides, did not exist before their appearance as research chemicals. 1‐Cylopropanoyl‐LSD (1CP‐LSD) has recently emerged as a new addition to the group of lysergamide‐based designer drugs and is believed to be psychoactive in humans. In this investigation, 1CP‐LSD was subjected to detailed analytical characterizations including various mass spectrometry (MS) platforms, gas and liquid chromatography, nuclear magnetic resonance spectroscopy, solid phase and GC condensed phase infrared spectroscopy. Analysis by GC–MS also revealed the detection of artificially induced degradation products. Incubation of 1CP‐LSD with human serum led to the formation of LSD, indicating that it may act as a prodrug for LSD in vivo, similar to other 1‐acyl substituted lysergamides. The analysis of blotters and pellets is also included. 1CP‐LSD also induces the head‐twitch response (HTR) in C57BL/6 J mice, indicating that it produces an LSD‐like behavioural profile. 1CP‐LSD induced the HTR with an ED50 = 430.0 nmol/kg which was comparable to 1P‐LSD (ED50 = 349.6 nmol/kg) investigated previously. Clinical studies are required to determine the potency and profile of the effects produced by 1CP‐LSD in humans.
Characteristics of autism spectrum disorders are associated with longer duration of anorexia nervosa: A systematic review and meta‐analysis
Authors: Saure Emma , Laasonen Marja , Lepistö‐Paisley Tuulia , Mikkola Katri , Ålgars Monica , Raevuori Anu 
Published: March 2020

AbstractObjectiveAnorexia nervosa (AN) is associated with neuropsychological characteristics such as impairments in central coherence, cognitive flexibility, and emotion recognition. The same features also manifest in autism spectrum disorders (ASD) and have been suggested to be associated with illness prolongation in AN. The purpose of this meta‐analysis was to examine whether pronounced neuropsychological characteristics related to ASD are associated with illness duration in AN.MethodFour databases (Medline, PsycINFO, Scopus, PubMed) were searched for eligible studies. Search terms were (a) “anorexia nervosa” and (b) “cognitive flexibility” or “set‐shifting” or “central coherence” or “emotion recognition” or “theory of mind”. The final sample consisted of 53 studies. Duration of AN was divided into three categories in order to investigate differences between the groups with varying illness duration. The meta‐analysis was performed with Review Manager using a random‐effects model.ResultsDeficits in central coherence, cognitive flexibility, and emotion recognition were pronounced among individuals with prolonged AN compared to those with shorter illness duration.DiscussionA prolonged course of AN appears to be associated with underlying neuropsychological characteristics that are also distinctive to ASD. Neuropsychological impairments may lead to prolonged AN, and prolonged illness may contribute to the subsequent “neurological scar effect,” further strengthening these impairments.
Numerical investigations of fluid flow and heat transfer characteristics in solar air collector with curved perforated baffles
Authors: El‐Said Emad M.S. 
Published: March 2020

AbstractIn this article, an improved double‐pass solar air heater with multiple curved perforated baffles is proposed; the solar air heater can enhance the heat transfer between air and heat absorber plate sufficiently by using a perforated baffles. At the same time, to reduce the flow resistance of air, a curved shape was created on the baffles. This research is aimed at evaluating a novel solar air heater design in terms of its thermal efficiency and temperature distributions within the solar air heater in forced convection. This investigation is performed based on numerical simulations in two‐dimensional, steady, incompressible Navier‐Stokes and energy equations utilizing CFDRC software with the shear stress transport turbulence model. The main factors including the hole diameter, baffle inclination angle, and air mass flow rate were evaluated. The effects of these factors on the thermal efficiency of solar air heater and the temperature and pressure difference between the inlet and outlet were analyzed. The results obtained for the different cases show that the maximum thermal efficiency of the air heater is about 77% at air mass flow rate = 0.03 kg/s, hole diameter = 3 mm, and baffle angle = 7°. However, the work section pressure drop across this new solar air heater is varied between about 15.05 and 1.7 N/m2. These numerical results are important for the application of this improved solar air heater and show that the curved perforated baffles in the air channel is a crucial factor for improving of collector performance.
Implications of Endectocide Residues on the Survival of Aphodiine Dung Beetles: A Meta-Analysis
Authors: Finch Domhnall , Schofield Henry , Floate Kevin D. , Kubasiewicz Laura M. , Mathews Fiona 
Published: March 2020

Abstract
It is often difficult to compare studies examining the effects of endectocides on dung fauna because of different experimental approaches, for example, active ingredients (eprinomectin, doramectin, ivermectin, moxidectin) and formulations (injectable, pour-on, spiked). To gain a better understanding, we performed a quantitative meta-analysis using 22 studies to assess the overall effect of endectocide residues on the occurrence (presence or absence) and abundance of aphodiine dung beetles. Our results document a positive effect on the occurrence of adult beetles, indicating that adults tend to be attracted to dung with residues. Conversely, larvae are less likely to occur in the presence of residues. Thus, either adults that colonize dung with residues do not lay eggs or, more likely, the larvae that hatch from these eggs die early in development. Abundance of adult and larval stages was shown to be significantly reduced in dung containing residues. When individual endectocides were compared, only ivermectin demonstrated a significantly negative effect on the abundance of both adults and larvae, possibly owing to a small sample size for other agents. In laboratory studies, only dung “spiked” with endectocides reduced the abundance of larvae, whereas during field research, only pour-on applications were shown to reduce the abundance of larvae. The present study further documents the nontarget effects of endectocide residues on dung-dwelling organisms, provides robust evidence on the consequences of different application methods, and emphasizes the need for standardized methodological techniques in future studies. Environ Toxicol Chem 2020;39:863–872. © 2020 SETAC
Efficient audit protocol supporting virtual nodes in cloud storage
Authors: Hou Gaopan , Ma Jianfeng , Liang Chen , Li Jiayi 
Published: March 2020

AbstractWith ten years of development, cloud computing has been widely used in more and more field. As a part of cloud computing, cloud storage has earned more and more attentions. It becomes a new trend that users employ cloud storage to outsource their data. Instead of the traditional approach to store data in a local server, users' data cannot be controlled once data outsourcing in cloud storage. At the same time, as the cloud service provider is honest‐but‐curious, it becomes a challenge to make sure that cloud service provider can provide storage service with high quantity. In this paper, we focus on the issue of cloud storage security audit. In particular, we propose a novel public audit scheme, which employs chameleon authentication tree in the third‐party audit model to significantly reduce the huge computation cost of data dynamic operation. Meanwhile, our scheme can effectively prevent the fraud of dishonest cloud service provider, with supporting dynamic data update and batch audit. The experimental results show that the proposed scheme is more secure and efficient compared with the existing schemes.
The gains of a 4‐week cognitive training are not modulated by novelty
Authors: Biel Davina , Steiger Tineke K. , Volkmann Torben , Jochems Nicole , Bunzeck Nico 
Published: March 2020

AbstractCognitive training should not only improve performance of the trained task, but also untrained abilities. Exposure to novelty can improve subsequent memory performance, suggesting that novelty exposure might be a critical factor to promote the effects of cognitive training. Therefore, we combined a 4‐week working memory training with novelty exposure. Neuropsychological tests and MRI data were acquired before and after training to analyze behavior and changes in gray matter volume, myelination, and iron levels. In total, 83 healthy older humans participated in one of three groups: Two groups completed a 4‐week computerized cognitive training of a two‐back working memory task, either in combination with novel or with familiarized nature movies. A third group did not receive any training. As expected, both training groups showed improvements in task specific working memory performance and reaction times. However, there were no transfer or novelty effects on fluid intelligence, verbal memory, digit‐span, and executive functions. At the neural level, no significant micro‐ or macrostructural changes emerged in either group. Our findings suggest that working memory training in healthy older adults is associated with task‐specific improvements, but these gains do not transfer to other cognitive domains, and it does not lead to structural brain changes.