bluuebunny/crossref_metadata_2025_split huggingface dataset:
How Metallic Impurities in Carbon Cathodes Affect the Electrochemistry of Aluminum Batteries
Authors: Smajic Jasmin , Simoes Filipa R. Fernandes , Costa Pedro M. F. J. 
Published: November 2020

AbstractAs a promising electrochemical energy storage system, rechargeable aluminum batteries face critical challenges in their quest for commercial viability. While the design of suitable cathodes has attracted much attention, their chemical composition and purity has been less of a concern. This is especially true for carbon cathodes, where the presence of metallic impurities is often overlooked. Herein, we demonstrate the influence that transition metals exert on the electrochemistry of carbon nanotube cathodes for non‐aqueous aluminum batteries. In the presence of chloroaluminate electrolytes, these synthesis by‐products originate inflated capacities, increased self‐discharge and misleading electrochemical signatures, among others. Thus, our findings affirm the need for strict control of the composition and purity of materials (and components) used in non‐aqueous aluminum batteries.
Study of Polyoxometalates as Electrode Materials for Lithium‐Ion Batteries: Thermal Stability Paves the Way to Improved Cycle Stability
Authors: Bosch Georg‐Maximilian , Sarapulova Angelina , Dsoke Sonia 
Published: November 2020

AbstractPolyoxometallates (POMs) are ideal candidates for energy storage because of their multi‐electron transfer. (n‐Bu4N)3PW12O40 (TBA‐PW) and Cs3PW12O40 (Cs‐PW), prepared by proton‐exchange with tetrabutylammonium (TBA+) and cesium (Cs+) from H3PW12O40, suffer from serious capacity fading, owing to the contained crystal water. The presence of water in POMs is well known, but its effect on electrochemical performance is not reported yet. In contrast to TBA‐PW, Cs‐PW has a higher thermal stability and can be treated at 600 °C, which allows the complete water removal (Cs‐PW‐600). Cs‐PW‐600 has a 15‐times better cycling performance than the one dried at 120 °C. Different pressures were applied to optimize the electrode fabrication. Samples treated at 8 tons show a three‐times better rate capability with respect to the unpressed sample, with 42.8 % retention of the capacity at 200 mA g−1. Cs‐PW‐600 can be seen as an example for further investigations on POMs as electrode materials.
Nontoxic Cobalt(III) Schiff Base Complexes with Broad‐Spectrum Antifungal Activity
Authors: Frei Angelo , King A. Paden , Lowe Gabrielle J. , Cain Amy K. , Short Francesca L. , Dinh Hue , Elliott Alysha G. , Zuegg Johannes , Wilson Justin J. , Blaskovich Mark A. T. 
Published: November 2020

AbstractResistance to currently available antifungal drugs has quietly been on the rise but overshadowed by the alarming spread of antibacterial resistance. There is a striking lack of attention to the threat of drug‐resistant fungal infections, with only a handful of new drugs currently in development. Given that metal complexes have proven to be useful new chemotypes in the fight against diseases such as cancer, malaria, and bacterial infections, it is reasonable to explore their possible utility in treating fungal infections. Herein we report a series of cobalt(III) Schiff base complexes with broad‐spectrum antifungal activity. Some of these complexes show minimum inhibitory concentrations (MIC) in the low micro‐ to nanomolar range against a series of Candida and Cryptococcus yeasts. Additionally, we demonstrate that these compounds show no cytotoxicity against both bacterial and human cells. Finally, we report the first in vivo toxicity data on these compounds in Galleria mellonella, showing that doses as high as 266 mg kg−1 are tolerated without adverse effects, paving the way for further in vivo studies of these complexes.
Cephalosporin Prodrug Inhibitors Overcome Metallo‐β‐Lactamase Driven Antibiotic Resistance
Authors: van Haren Matthijs J. , Tehrani Kamaleddin H. M. E. , Kotsogianni Ioli , Wade Nicola , Brüchle Nora C. , Mashayekhi Vida , Martin Nathaniel I. 
Published: November 2020

AbstractThe increasing prevalence of metallo‐β‐lactamase (MBL)‐expressing bacteria presents a worrying trend in antibiotic resistance. MBLs rely on active site zinc ions for their hydrolytic activity and the pursuit of MBL‐inhibitors has therefore involved the investigation of zinc chelators. To ensure that such chelators specifically target MBLs, a series of cephalosporin prodrugs of two potent zinc‐binders: dipicolinic acid (DPA) and 8‐thioquinoline (8‐TQ) was prepared. Although both DPA and 8‐TQ bind free zinc very tightly (Kd values in the low nm range), the corresponding cephalosporin conjugates do not. The cephalosporin conjugates are efficiently hydrolyzed by MBLs to release DPA or 8‐TQ, as confirmed by using both NMR and LC‐MS studies. Notably, the cephalosporin prodrugs of DPA and 8‐TQ show potent inhibitory activity against NDM, VIM, and IMP classes of MBLs and display potent synergy with meropenem against MBL‐expressing clinical isolates of K. pneumoniae and E. coli.
Chemical product design integrating MCDA: Performance prediction and human preferences modelling
Authors: Suárez Palacios Oscar Yesid , Narváez Rincón Paulo César , Camargo Mauricio , Corriou Jean‐Pierre , Fonteix Christian 
Published: November 2020

AbstractComputation‐based techniques and modelling of human knowledge and preferences by using multi‐criteria decision aid (MCDA) methods are integrated in a multi‐scale and multi‐disciplinary approach for the chemical product and process design. The proposed methodology has four main stages: (a) construction of a molecular model for predicting product performance, (b) validation of product performance, (c) selection of alternatives integrating preferences of manufacturers and consumers, and (d) process optimization implementing MCDA methods. The methodology is oriented to find new products that can replace components of formulations, whose performance is already known. It was applied to an exploratory study about the use of glycerol as raw material to produce plasticizers for polyvinyl chloride (PVC), replacing 2‐ethylhexyl phthalate (DEHP). The results of the case study and the proposed process design offer promising prospects regarding their application in other chemical products.
Explicit Treatment of Non‐Michaelis‐Menten and Atypical Kinetics in Early Drug Discovery**
Authors: Srinivasan Bharath 
Published: November 2020

AbstractBiological systems are highly regulated. They are also highly resistant to sudden perturbations enabling them to maintain the dynamic equilibrium essential to sustain life. This robustness is conferred by regulatory mechanisms that influence the activity of enzymes/proteins within their cellular context to adapt to changing environmental conditions. However, the initial rules governing the study of enzyme kinetics were mostly tested and implemented for cytosolic enzyme systems that were easy to isolate and/or recombinantly express. Moreover, these enzymes lacked complex regulatory modalities. Now, with academic labs and pharmaceutical companies turning their attention to more‐complex systems (for instance, multiprotein complexes, oligomeric assemblies, membrane proteins and post‐translationally modified proteins), the initial axioms defined by Michaelis‐Menten (MM) kinetics are rendered inadequate, and the development of a new kind of kinetic analysis to study these systems is required. This review strives to present an overview of enzyme kinetic mechanisms that are atypical and, oftentimes, do not conform to the classical MM kinetics. Further, it presents initial ideas on the design and analysis of experiments in early drug‐discovery for such systems, to enable effective screening and characterisation of small‐molecule inhibitors with desirable physiological outcomes.
Synthesis and Structure‐Activity Relationship of Xenocoumacin 1 and Analogues as Inhibitors of Ribosomal Protein Synthesis
Authors: Zumbrunn Cornelia , Krüsi Daniela , Stamm Christina , Caspers Patrick , Ritz Daniel , Rueedi Georg 
Published: November 2020

AbstractRibosomal protein synthesis is an important target in antibacterial drug discovery. Numerous natural products have served as starting points for the development of antibiotics. We report here the total synthesis of xenocoumacin 1, a natural product that binds to 16S ribosomal RNA at a highly conserved region, as well as analogues thereof. Preliminary structure–activity relationship studies were aimed at understanding and modulating the selectivity between eukaryotic and prokaryotic ribosomes. Modifications were mainly tolerated in the aromatic region. Whole‐cell activity against Gram‐negative bacteria is limited by efflux and penetration, as demonstrated in genetically modified strains of E. coli. Analogues with high selectivity for eukaryotic ribosomes were identified, but it was not possible to obtain inhibitors selective for bacterial protein synthesis. Achieving high selectivity (albeit not the desired one) was thus possible despite the high homology between eukaryotic and prokaryotic ribosomes in the binding region.
Color vision assessment‐1: Visual signals that affect the results of the Farnsworth D‐15 test
Authors: Evans Benjamin E. W. , Rodriguez‐Carmona Marisa , Barbur John L. 
Published: November 2020

AbstractThe Farnsworth D‐15 test (D‐15) is commonly used to screen for moderate to severe congenital color vision deficiency. The aim of this study was to establish reliable D‐15 statistics for normal, deutan and protan subjects, and to investigate the different visual signals one can use to carry out the test, even in dichromats and rod monochromats. Six hundred and seventy‐four subjects were examined using the D‐15, the Colour Assessment and Diagnosis test and the Nagel anomaloscope. A rod monochromat and five dichromats were tested using the standard D‐15 protocol before the caps were separated into two groups and subjects were asked to repeat the task. D‐15 spectral radiance data, measured under D65 illumination, were used to estimate differences in photoreceptor excitations for each of the caps. When no crossings and up to two adjacent transpositions on the D‐15 results diagram are accepted as a pass, 100% of normal trichromats, 54% of deutans and 43% of protans pass the D‐15. A rod monochromat and two protanopes and deuteranopes were able to complete the D‐15 when the caps were separated into two groups, despite severe loss or even complete absence of color vision. When up to two adjacent transpositions are accepted 50% of color deficient subjects, some with severe red/green loss, pass the D‐15. While the D‐15 is normally used to screen for moderate to severe color deficiency, subjects with severe loss can still use combined, residual red/green, yellow/blue and luminance signals to pass.
Color vision assessment‐3. An efficient, two‐step, color assessment protocol
Authors: Barbur John L. , Rodriguez‐Carmona Marisa , Evans Benjamin E. W. 
Published: November 2020

AbstractColor vision tests and multi‐test protocols in current use often fail to detect small changes in red/green (RG) and yellow/blue (YB) color vision due to poor sensitivity. The tests also have low specificity. In this study, we examine how improved understanding of within‐ and inter‐subject variability in RG and YB color vision and accurate assessment of the differences in color thresholds between the least‐sensitive, age‐matched normal trichromats, and the least‐affected deutans and protans can be used to design an efficient color vision screener (CVS) test. To achieve this objective, we examined two extensive data sets from earlier studies and carried out new experiments to provide better estimates of within‐subject variability in color thresholds and to validate the CVS test. The data sets provide essential information on inter‐subject variability, the effects of normal aging on RG and YB thresholds, and the spread in RG color thresholds in deutan and protan subjects. A statistical model was developed to optimize the parameters of the CVS test and to predict the limits of what can be achieved in color assessment. The efficiency and repeatability of the CVS test were then assessed in 84 subjects. The results match model predictions and reveal close to 100% test efficiency. The test takes between 140 and 160 seconds to complete and has close to 100% repeatability. An efficient, “two‐step” protocol based on the initial use of the CVS test followed by full color assessment in only those who fail the CVS test is also described.
Location‐based social network recommendations with computational intelligence‐based similarity computation and user check‐in behavior
Authors: Elangovan Rajalakshmi , Vairavasundaram Subramaniyaswamy , Varadarajan Vijayakumar , Ravi Logesh 
Published: November 2020

AbstractLocation recommending frameworks plays a very significant role in suggesting the users with new places to visit especially when users are visiting unfamiliar areas. Most of the existing recommender systems do not consider the fact that different users have different behavior while checking in. Some approaches do not consider the essential factors while providing recommendations. These systems lack adaptability and hence they provide poor recommendations. An adaptive approach to provide users with a personalized recommendation has been proposed in this paper. We have considered three features namely, user activeness feature, user similarity feature, and the spatial feature. In addition to this, we have also considered the location popularity for a given timeslot. We have divided the users into inactive and active based on the degree of activeness on social networks using fuzzy c‐means clustering. We have provided two strategies based on the activeness of the user. A two‐dimensional Gaussian kernel density estimation strategy is used for the active user. A one‐dimensional power‐law function strategy is used for inactive users. Moreover, we have integrated the time‐based popularity of the location and probability estimation based on the similarity between the users. To evaluate the proposed model, we have used a large‐scale Foursquare dataset.
The Sulfo‐Click Reaction and Dual Labeling of Nucleosides
Authors: Clavé Guillaume , Vasseur Jean‐Jacques , Smietana Michael 
Published: November 2020

AbstractThis article contains detailed synthetic procedures for the implementation of the sulfo‐click reaction to nucleoside derivatives. First, 3′‐O‐TBDMS‐protected nucleosides are converted to their corresponding 4′‐thioacid derivatives in three steps. Then, various conjugates are synthetized via a biocompatible and chemoselective coupling procedure using sulfonyl azide partners. Finally, to illustrate the potential of the sulfo‐click reaction, a nucleoside bearing two orthogonal azido groups is synthesized and engaged in one‐pot dual labeling through a sulfo‐click/copper‐catalyzed azide‐alkyne cycloaddition (CuAAC) cascade. The high efficiency of the sulfo‐click reaction as applied to nucleosides opens up new possibilities in the context of bioconjugation. © 2020 Wiley Periodicals LLC.Basic Protocol 1: General protocol for the synthesis of 4′‐thioacid‐nucleoside derivativesBasic Protocol 2: Implementation of the sulfo‐click reactionBasic Protocol 3: Synthesis of 3′‐azido‐4′‐(carboxamido)ethane‐sulfonyl azide‐3′‐deoxythymidineBasic Protocol 4: Detailed synthetic procedure for one‐pot double‐click conjugations
BDCA1+ cDC2s, BDCA2+ pDCs and BDCA3+ cDC1s reveal distinct pathophysiologic features and impact on clinical outcomes in melanoma patients
Authors: Sosa Cuevas Eleonora , Ouaguia Laurissa , Mouret Stephane , Charles Julie , De Fraipont Florence , Manches Olivier , Valladeau‐Guilemond Jenny , Bendriss‐Vermare Nathalie , Chaperot Laurence , Aspord Caroline 
Published: November 2020

AbstractObjectivesDendritic cells play a pivotal but still enigmatic role in the control of tumor development. Composed of specialised subsets (cDC1s, cDC2s, pDCs), DCs are critical in triggering and shaping antitumor immune responses. Yet, tumors exploit plasticity of DCs to subvert their functions and escape from immune control. This challenging controversy prompted us to explore the pathophysiological role of cDCs and pDCs in melanoma, where their precise and coordinated involvement remains to be deciphered.MethodsWe investigated in melanoma patients the phenotypic and functional features of circulating and tumor‐infiltrating BDCA1+ cDC2s, BDCA2+ pDCs and BDCA3+ cDC1s and assessed their clinical impact.ResultsPrincipal component analyses (PCA) based on phenotypic or functional parameters of DC subsets revealed intra‐group clustering, highlighting specific features of DCs in blood and tumor infiltrate of patients compared to healthy donors. DC subsets exhibited perturbed frequencies in the circulation and actively infiltrated the tumor site, while harbouring a higher activation status. Whereas cDC2s and pDCs displayed an altered functionality in response to TLR triggering, circulating and tumor‐infiltrating cDC1s preserved potent competences associated with improved prognosis. Notably, the proportion of circulating cDC1s predicted the clinical outcome of melanoma patients.ConclusionSuch understanding uncovers critical and distinct impact of each DC subset on clinical outcomes and unveils fine‐tuning of interconnections between DCs in melanoma. Elucidating the mechanisms of DC subversion by tumors could help designing new therapeutic strategies exploiting the potentialities of these powerful immune players and their cross‐talks, while counteracting their skewing by tumors, to achieve immune control and clinical success.
A population of CD4hiCD38hi T cells correlates with disease severity in patients with acute malaria
Authors: Apte Simon H , Minigo Gabriela , Groves Penny L , Spargo Jessie C , Plebanski Magdalena , Grigg Matthew J , Kenangalem Enny , Burel Julie G , Loughland Jessica R , Flanagan Katie L , Piera Kim A , William Timothy , Price Ric N , Woodberry Tonia , Barber Bridget E , Anstey Nicholas M , Doolan Denise L 
Published: November 2020

AbstractObjectiveCD4+ T cells are critical mediators of immunity to Plasmodium spp. infection, but their characteristics during malarial episodes and immunopathology in naturally infected adults are poorly defined. Flow cytometric analysis of PBMCs from patients with either P. falciparum or P. knowlesi malaria revealed a pronounced population of CD4+ T cells co‐expressing very high levels of CD4 and CD38 we have termed CD4hiCD38hi T cells. We set out to gain insight into the function of these novel cells.MethodsCD4+ T cells from 18 patients with P. falciparum or P. knowlesi malaria were assessed by flow cytometry and sorted into populations of CD4hiCD38hi or CD4norm T cells. Gene expression in the sorted populations was assessed by qPCR and NanoString.ResultsCD4hiCD38hi T cells expressed high levels of CD4 mRNA and canonical type 1 regulatory T‐cell (TR1) genes including IL10, IFNG, LAG3 and HAVCR2 (TIM3), and other genes with relevance to cell migration and immunomodulation. These cells increased in proportion to malaria disease severity and were absent after parasite clearance with antimalarials.ConclusionIn naturally infected adults with acute malaria, a prominent population of type 1 regulatory T cells arises that can be defined by high co‐expression of CD4 and CD38 (CD4hiCD38hi) and that correlates with disease severity in patients with falciparum malaria. This study provides fundamental insights into T‐cell biology, including the first evidence that CD4 expression is modulated at the mRNA level. These findings have important implications for understanding the balance between immunity and immunopathology during malaria.
A bronchial mucous gland adenoma harboring GNAS R201C mutation
Authors: Kojima Ryuji , Morimoto Junichi , Ishida Yasuo , Sugano Isamu , Yamazaki Kazuto 
Published: November 2020

AbstractWe present a case of bronchial mucous gland adenoma (MGA) and discuss the results of its cytomorphological and cytogenetic examination serving as a basis for the differential diagnosis. To our best knowledge, this is a first report that demonstrate a GNAS gene (R201C) mutation in mucous gland adenoma, which may play an important role in MGA tumorigenesis, as is the case in other mucinous‐type epithelial neoplasms of various organs.
Detrital input quantification in lacustrine petroleum systems: An example of the pre‐salt source rocks from the Lower Congo Basin (Congo)
Authors: Behar Françoise , Delhaye‐Prat Vincent , Garel Sylvain 
Published: November 2020

AbstractThis study describes an integrated workflow designed to quantify detrital input into lacustrine deposits in terms of regional extent and total organic carbon content. This workflow includes (a) organic geochemical data such as Rock Eval and palynofacies and (b) palaeogeographical maps. This workflow was applied to the immature Barremian source rocks from the Lower Congo Basin because of a large available data set describing a complex sedimentary record. From palynofacies analysis, it was demonstrated that lacustrine organic matter corresponds to a hydrogen index higher than 600 mg/g C whereas detrital input corresponds to a hydrogen index lower than 300 mg/g C. The range seen in the hydrogen index of between 300 and 600 mg/g C corresponds to mixtures of organic matter. The correlation between the hydrogen index and detrital content was then applied to 50 wells which allowed the extent of detrital input to be mapped at local and regional scales. The geochemical data were plotted on high‐resolution palaeogeographic maps for four stratigraphic intervals, BA2, BA2‐BA3, BA3‐PN and BA3‐PI. Results confirm the periodic presence of lacustrine turbiditic systems allowing strong detrital inputs into the palaeolake under the tropical palaeoclimate, especially in the BA2‐BA3 and BA3‐PI intervals. These inputs of continental‐derived organic material degrade the quality and richness of the lacustrine source rock leading to a decrease of the initial hydrogen index values. These detrital influxes were related to coastal rivers whereas, in the deepest parts of the basin, the autochthonous organic matter is well‐preserved and not diluted, which allowed the deposition of exceptional source rocks especially during the BA2 and BA2‐BA3 intervals. All of these geochemical diagnostics are consistent with available palaeogeographic maps. This study demonstrated the importance of integrating geochemical data into the palaeo‐reconstruction of the source rock depositional environment. It enables palaeogeographic maps to be constrained in terms of both detrital input and preservation at both regional and local scales for a given source rock.