bluuebunny/crossref_metadata_2025_split huggingface dataset:
Strong Valence Band Convergence to Enhance Thermoelectric Performance in PbSe with Two Chemically Independent Controls
Authors: Luo Zhong‐Zhen , Cai Songting , Hao Shiqiang , Bailey Trevor P. , Spanopoulos Ioannis , Luo Yubo , Xu Jianwei , Uher Ctirad , Wolverton Christopher , Dravid Vinayak P. , Yan Qingyu , Kanatzidis Mercouri G. 
Published: September 2020

AbstractWe present an effective approach to favorably modify the electronic structure of PbSe using Ag doping coupled with SrSe or BaSe alloying. The Ag 4d states make a contribution to in the top of the heavy hole valence band and raise its energy. The Sr and Ba atoms diminish the contribution of Pb 6s2 states and decrease the energy of the light hole valence band. This electronic structure modification increases the density‐of‐states effective mass, and strongly enhances the thermoelectric performance. Moreover, the Ag‐rich nanoscale precipitates, discordant Ag atoms, and Pb/Sr, Pb/Ba point defects in the PbSe matrix work together to reduce the lattice thermal conductivity, resulting a record high average ZTavg of around 0.86 over 400–923 K.
TIRF Microscopy‐Based Monitoring of Drug Permeation Across a Lipid Membrane Supported on Mesoporous Silica
Authors: Joyce Paul , Jõemetsa Silver , Isaksson Simon , Hossain Shakhawath , Larsson Per , Bergström Christel , Höök Fredrik 
Published: September 2020

AbstractThere is an urgent demand for analytic approaches that enable precise and representative quantification of the transport of biologically active compounds across cellular membranes. In this study, we established a new means to monitor membrane permeation kinetics, using total internal reflection fluorescence microscopy confined to a ≈500 nm thick mesoporous silica substrate, positioned underneath a planar supported cell membrane mimic. This way, we demonstrate spatiotemporally resolved membrane permeation kinetics of a small‐molecule model drug, felodipine, while simultaneously controlling the integrity of, and monitoring the drug binding to, the cell membrane mimic. By contrasting the permeation behaviour of pure felodipine with felodipine coupled to the permeability enhancer caprylate (C8), we provide evidence for C8‐facilitated transport across lipid membranes, thus validating the potential for this approach to successfully quantify carrier system‐induced changes to cellular membrane permeation.
Carbide Dihydrides: Carbonaceous Species Identified in Ta4+‐Mediated Methane Dehydrogenation
Authors: Lengyel Jozef , Levin Nikita , Wensink Frank J. , Lushchikova Olga V. , Barnett Robert N. , Landman Uzi , Heiz Ueli , Bakker Joost M. , Tschurl Martin 
Published: September 2020

AbstractThe products of methane dehydrogenation by gas‐phase Ta4+ clusters are structurally characterized using infrared multiple photon dissociation (IRMPD) spectroscopy in conjunction with quantum chemical calculations. The obtained spectra of [4Ta,C,2H]+ reveal a dominance of vibrational bands of a H2Ta4C+ carbide dihydride structure over those indicative for a HTa4CH+ carbyne hydride one, as is unambiguously verified by studies employing various methane isotopologues. Because methane dehydrogenation by metal cations M+ typically leads to the formation of either MCH2+ carbene or HMCH+ carbyne hydride structures, the observation of a H2MC+ carbide dihydride structure implies that it is imperative to consider this often‐neglected class of carbonaceous intermediates in the reaction of metals with hydrocarbons.
Mn−O Covalency Governs the Intrinsic Activity of Co‐Mn Spinel Oxides for Boosted Peroxymonosulfate Activation
Authors: Guo Zhi‐Yan , Li Chen‐Xuan , Gao Miao , Han Xiao , Zhang Ying‐Jie , Zhang Wen‐Jun , Li Wen‐Wei 
Published: September 2020

AbstractTransition metal (TM)‐based bimetallic spinel oxides can efficiently activate peroxymonosulfate (PMS) presumably attributed to enhanced electron transfer between TMs, but the existing model cannot fully explain the efficient TM redox cycling. Here, we discover a critical role of TM−O covalency in governing the intrinsic catalytic activity of Co3−xMnxO4 spinel oxides. Experimental and theoretical analysis reveals that the Co sites significantly raises the Mn valence and enlarges Mn−O covalency in octahedral configuration, thereby lowering the charge transfer energy to favor MnOh–PMS interaction. With appropriate MnIV/MnIII ratio to balance PMS adsorption and MnIV reduction, the Co1.1Mn1.9O4 exhibits remarkable catalytic activities for PMS activation and pollutant degradation, outperforming all the reported TM spinel oxides. The improved understandings on the origins of spinel oxides activity for PMS activation may inspire the development of more active and robust metal oxide catalysts.
Phase‐Junction Electrocatalysts towards Enhanced Hydrogen Evolution Reaction in Alkaline Media
Authors: Fu Qiang , Wang Xianjie , Han Jiecai , Zhong Jun , Zhang Tongrui , Yao Tai , Xu Chengyan , Gao Tangling , Xi Shibo , Liang Ce , Xu Lingling , Xu Ping , Song Bo 
Published: September 2020

AbstractTo ensure sustainable hydrogen production by water electrolysis, robust, earth‐abundant, and high‐efficient electrocatalysts are required. Constructing a hybrid system could lead to further improvement in electrocatalytic activity. Interface engineering in composite catalysts is thus critical to determine the performance, and the phase‐junction interface should improve the catalytic activity. Here, we show that nickel diphosphide phase junction (c‐NiP2/m‐NiP2) is an effective electrocatalyst for hydrogen production in alkaline media. The overpotential (at 10 mA cm−2) for NiP2‐650 (c/m) in alkaline media could be significantly reduced by 26 % and 96 % compared with c‐NiP2 and m‐NiP2, respectively. The enhancement of catalytic activity should be attributed to the strong water dissociation ability and the rearrangement of electrons around the phase junction, which markedly improved the Volmer step and benefited the reduction process of adsorbed protons.
Trabecular bone in domestic dogs and wolves: Implications for understanding human self‐domestication
Authors: Chirchir Habiba 
Published: September 2020

AbstractThe process of domestication is complex and results in significant morphological, cognitive, and physiological changes. In canids, some of the traits indicative of domestication of domestic dogs compared to their wild counterparts the wolves are prosociality toward humans, reduced stress hormone levels, and reduced cranial capacity. Research suggests that selection for prosociality among dogs resulted in morphological changes such as reduction in cranial capacity, juvenilization of the face, and overall gracile morphology. Interestingly, similar features have been described in modern humans compared to extinct species of Homo, for example, Neanderthals. Therefore, the human self‐domestication hypothesis has been proposed to partially explain the gracile modern human skeleton. Specifically, that as modern humans settled in communities, there was increased selection for prosociality (intergroup cooperation); and one of the by‐products of this selection was the evolution of a gracile skeleton, including a slight reduction in cranial capacity, reduced brow ridge and tooth size, and low trabecular bone fraction (TBF). However, TBF variation has not been tested between domestic dogs and wolves, who underwent self‐domestication. Thus, this study tests the hypothesis that dogs have low TBF as a consequence of domestication compared to their wild counterparts, the wolves, by comparing TBF in the hindlimbs—proximal femur and distal tibia‐ of the two species. Wilcoxon rank sum tests show that dogs have lower TBF values than wolves in both elements. These preliminary results add to the literature documenting changes in self‐domesticated species and provide a potential analog to further the understanding of self‐domestication.
Insecticidal and synergistic activity of dsRNAs targeting buprofezin‐specific genes against the small brown planthopper, Laodelphax striatellus
Authors: Fang Ying , Park Min G. , Choi Jae Y. , Park Dong H. , Wang Minghui , Kim Hyun J. , Kim Woo J. , Je Yeon H. 
Published: September 2020

AbstractThe small brown planthopper, Laodelphax striatellus, is a dangerous pest in rice fields. Although buprofezin has been used to control L. striatellus for more than a decade, the occurrence of buprofezin‐resistant L. striatellus has been recently reported. To develop an alternative pest control strategy, comparative transcriptome analysis of buprofezin‐treated and nontreated L. striatellus was performed to screen the buprofezin‐specific target genes for RNA interference (RNAi) application. Among six genes downregulated in the buprofezin‐treated L. striatellus, RNAi‐based silencing of the lipophorin precursor, endocuticle structure glycoprotein, and chitin synthase significantly induced the lethality of L. striatellus in a concentration‐dependent manner. In addition, a cocktail of double‐stranded RNAs against these three genes showed synergistic effects with buprofezin. These results provide RNAi‐based effective approaches to control L. striatellus as well as an efficient method to identify novel target genes for RNAi application.
Synthesis of new arylazopyrazoles as apoptosis inducers: Candidates to inhibit proliferation of MCF‐7 cells
Authors: Ismail Magda M. F. , Soliman Dalia H. , Sabour Rehab , Farrag Amel M. 
Published: September 2020

AbstractNew 4‐arylazo‐3,5‐diamino‐1H‐pyrazole derivatives substituted in the 4‐aryl ring with the acetyl moiety were designed and synthesized. The antiproliferative activity of the novel arylazopyrazoles was examined against the MCF‐7 cell line. Among all target compounds, 8b (IC50 3.0 µM) and 8f (IC50 4.0 µM) displayed higher cytotoxicity as compared with the reference standard imatinib (IC50 7.0 µM). Further studies to explore the mechanism of action were performed on the most active hit of our library, 8b, via anti‐CDK2 kinase activity. It demonstrated good inhibitory effects for CDK2 (IC50 0.24 µM) with 62.5% inhibition, compared with imatinib. The cell cycle analysis in the MCF‐7 cell line revealed apoptosis induction by 8b and cell cycle arrest at the S phase. Docking in the CDK2 active site and pharmacophore modeling confirmed the affinity of 8b to the CDK2 active site. Absorption, distribution, metabolism, and excretion studies revealed that our target compounds are orally bioavailable, with no permeation through the blood–brain barrier.
Social Motivation Across Multiple Measures: Caregiver‐Report of Children with Autism Spectrum Disorder
Authors: Neuhaus Emily , Bernier Raphael A. , Webb Sara J. 
Published: September 2020

Social motivation is a foundational construct with regard to the etiology, neurobiology, and phenotype of autism spectrum disorder (ASD). Multiple theories suggest that early emerging alterations to social motivation underlie a developmental cascade of social and communication deficits across the lifespan. Despite this significance, methods to measure social motivation vary widely, with little data to date as to how different measures might compare. In this study, we explore three existing caregiver‐report measures that have been proposed to quantify social motivation among school‐age children with ASD (n = 18; all male) and without ASD (n = 36; 50% female), with the broad goal of characterizing social motivation across measures and specific aims of investigating (a) diagnostic and sex differences in social motivation, (b) correspondence between measures, and (c) relationships between social motivation and broader social outcomes. Across all three measures, individuals with ASD had lower social motivation by caregiver‐report. However, they did display individual differences in the degree of social motivation reported. There were no differences in social motivation between males and females without ASD on any of the three measures. For the full sample, measures of social motivation correlated with one another as anticipated, and stronger social motivation was associated with stronger social skills and fewer social difficulties. Our data suggest that social motivation among children with ASD may be best conceptualized as an individual difference that is diminished on average relative to peers but which varies among children and adolescents with ASD, rather than as an absolute absence or uniform deficit.Lay SummarySeveral theories suggest that children with autism spectrum disorder (ASD) experience less social motivation than their peers without ASD, contributing to difficulties in social skills. Based on multiple caregiver‐report questionnaires, social motivation was reduced on average for school‐age children with ASD but also varied among children with ASD. Stronger social motivation was related to stronger social skills and fewer social problems. Future work should include more girls with ASD, consider social motivation across age groups, and include first‐hand perspectives from people with ASD.
The elucidation of phosphosugar stress response in Bacillus subtilis guides strain engineering for high N‐acetylglucosamine production
Authors: Niu Tengfei , Lv Xueqin , Liu Yanfeng , Li Jianghua , Du Guocheng , Ledesma‐Amaro Rodrigo , Liu Long 
Published: September 2020

AbstractBacillus subtilis is a preferred microbial host for the industrial production of nutraceuticals and a promising candidate for the synthesis of functional sugars, such as N‐acetylglucosamine (GlcNAc). Previously, a GlcNAc‐overproducer B. subtilis SFMI was constructed using glmS ribozyme dual‐regulatory tool. Herein, we further engineered to enhance carbon flux from glucose towards GlcNAc synthesis. As a result, the increased flux towards GlcNAc synthesis triggered phosphosugar stress response, which caused abnormal cell growth. Unfortunately, the mechanism of phosphosugar stress response had not been elucidated in B. subtilis. To reveal the stress mechanism and overcome its negative effect in bioproduction, we performed comparative transcriptome analysis. The results indicate that cells slow glucose utilization by repression of glucose import and accelerate catabolic reactions of phosphosugar. To verify these results, we overexpressed the phosphatase YwpJ, which relieved phosphosugar stress and allowed us to identify the enzyme responsible for GlcNAc synthesis from GlcNAc 6‐phosphate. In addition, the deletion of nagBB and murQ, responsible for GlcNAc precursor degradation, further improved GlcNAc synthesis. The best engineered strain, B. subtilis FMIP34, increased GlcNAc titer from 11.5 to 26.1 g/L in shake flasks and produced 87.5 g/L GlcNAc in 30‐L fed‐batch bioreactor. Our results not only elucidate, for the first time, the phosphosugar stress response mechanism in B. subtilis, but also demonstrate how the combination of rational metabolic engineering with novel insights into physiology and metabolism allows the construction of highly efficient microbial cell factories for the production of high‐value chemicals.
Incidence and recurrence rate of sigmoid diverticulitis in patients requiring admission to hospital in Iceland from 1985 to 2014: nationwide population-based register study
Authors: Alexandersson B T , Stefánsson T 
Published: September 2020

Abstract

Background
Diverticulitis is the most common complication of diverticular disease, affecting 10–25 per cent of patients with diverticula. A retrospective, nationwide, population-based cohort study was performed to analyse the incidence and recurrence rate of sigmoid diverticulitis requiring hospital admission.

Methods
All patients discharged from hospital in Iceland during 1985–2014 who were diagnosed with diverticular disease were included. The χ2 test was used to analyse the trend of the incidence in the period 2002–2014. The Kaplan–Meier method and the Cox model were used to analyse recurrence.

Results
Of 8660 admissions for diverticular disease, 4746 were due to diverticulitis, of which 2939 were for diverticulitis diagnosed for the first time. After the first attack, surgery was used to treat 661 patients. Of 2278 patients not treated by resection, 537 had a second attack (23·6 per cent). There was a significant decrease in the incidence of diverticulitis in patients aged 40–89 years during the period from 2002 to 2014 (P = 0·033). The risk of recurrence was associated with younger age at first attack and female sex (P &lt; 0·001).

Conclusion
There was a decline in the incidence of patients hospitalized with diverticulitis between 1995 and 2014, most prominent in older age groups. Different recurrence rates were reported in men and women, and in younger compared with older age groups.
Cross‐scale quality assessment of a mechanistic cation exchange chromatography model
Authors: Saleh David , Wang Gang , Mueller Benedict , Rischawy Federico , Kluters Simon , Studts Joey , Hubbuch Jürgen 
Published: September 2020

AbstractCation exchange chromatography (CEX) is an essential part of most monoclonal antibody (mAb) purification platforms. Process characterization and root cause investigation of chromatographic unit operations are performed using scale down models (SDM). SDM chromatography columns typically have the identical bed height as the respective manufacturing‐scale, but a significantly reduced inner diameter. While SDMs enable process development demanding less material and time, their comparability to manufacturing‐scale can be affected by variability in feed composition, mobile phase and resin properties, or dispersion effects depending on the chromatography system at hand. Mechanistic models can help to close gaps between scales and reduce experimental efforts compared to experimental SDM applications. In this study, a multicomponent steric mass‐action (SMA) adsorption model was applied to the scale‐up of a CEX polishing step. Based on chromatograms and elution pool data ranging from laboratory‐ to manufacturing‐scale, the proposed modeling workflow enabled early identification of differences between scales, for example, system dispersion effects or ionic capacity variability. A multistage model qualification approach was introduced to measure the model quality and to understand the model's limitations across scales. The experimental SDM and the in silico model were qualified against large‐scale data using the identical state of the art equivalence testing procedure. The mechanistic chromatography model avoided limitations of the SDM by capturing effects of bed height, loading density, feed composition, and mobile phase properties. The results demonstrate the applicability of mechanistic chromatography models as a possible alternative to conventional SDM approaches.
Software tools for optics massive open online courses
Authors: Sahin Furkan E. 
Published: September 2020

AbstractMassive open online courses (MOOCs) provide anyone with an Internet connection easy access to a wealth of learning and computer training opportunities. Optics and photonics devices are frequently used in numerous academic fields and industries. Therefore, a MOOC approach to optics education would be beneficial to many students, researchers, and professionals all over the world, as this would empower personal and professional development with global reach. As part of online education, students can learn professional computer modeling tools and use them for completing course assignments. In this paper, several optical design packages are reviewed and evaluated for their applicability to MOOC optics education in terms of availability, functionality, and wealth of training resources. An example of an optics MOOC case‐study is also presented.
Extending B‐spline by piecewise polynomial
Authors: Liu Xinyue , Wang Xingce , Wu Zhongke 
Published: September 2020

AbstractCurve extension is a useful tool in the computer‐aided design (CAD) community. A given B‐spline curve usually needs to be extended by another curve to reach one or more target points. In this work, we aim to enlarge the representation domain of the extending part to achieve the optimal extending result in the global solution space. Inspired by this, we have made three contributions. First, we use piecewise polynomial, that is, a nonuniform B‐spline, instead of one polynomial segment to extend the original curve. Compared to one polynomial segment, curves consisting of piecewise polynomial have stronger modeling ability and therefore expand the solution space of the problem. For extension to multiple target points, we are the first to directly give extension results based on all target points rather than extending to every target step by step. Third, we exploit the matrix representation of B‐splines to obtain an explicit solution for this extension problem. The detailed formula derivations and experimental results are provided to show the validity and effectiveness of our method.
Comparison of Bioorthogonal β‐Lactone Activity‐Based Probes for Selective Labeling of Penicillin‐Binding Proteins
Authors: Brown Nathaniel W. , Shirley Joshua D. , Marshall Andrew P. , Carlson Erin E. 
Published: September 2020

AbstractPenicillin‐binding proteins (PBPs) are a family of bacterial enzymes that are key components of cell‐wall biosynthesis and the target of β‐lactam antibiotics. Most microbial pathogens contain multiple structurally homologous PBP isoforms, making it difficult to target individual PBPs. To study the roles and regulation of specific PBP isoforms, a panel of bioorthogonal β‐lactone probes was synthesized and compared. Fluorescent labeling confirmed selectivity, and PBPs were selectively enriched from Streptococcus pneumoniae lysates. Comparisons between fluorescent labeling of probes revealed that the accessibility of bioorthogonal reporter molecules to the bound probe in the native protein environment exerts a more significant effect on labeling intensity than the bioorthogonal reaction used, observations that are likely applicable beyond this class of probes or proteins. Selective, bioorthogonal activity‐based probes for PBPs will facilitate the activity‐based determination of the roles and regulation of specific PBP isoforms, a key gap in knowledge that has yet to be filled.
Oligomers of Cyclic Oligochalcogenides for Enhanced Cellular Uptake
Authors: Martinent Rémi , Du Dongchen , López‐Andarias Javier , Sakai Naomi , Matile Stefan 
Published: September 2020

AbstractMonomeric cyclic oligochalcogenides (COCs) are emerging as attractive transporters to deliver substrates of interest into the cytosol through thiol‐mediated uptake. The objective of this study was to explore COC oligomers. We report a systematic evaluation of monomers, dimers, and trimers of asparagusic, lipoic, and diselenolipoic acid as well as their supramolecular monomers, dimers, trimers, and tetramers. COC dimers were more than twice as active as the monomers on both the covalent and noncovalent levels, whereas COC trimers were not much better than dimers. These trends might suggest that thiol‐mediated uptake of COCs is synergistic over both short and long distances, that is, it involves more than two COCs and more than one membrane protein, although other interpretations cannot be excluded at this level of complexity. These results thus provide attractive perspectives for structural evolution as well as imminent use in practice. Moreover, they validate automated HC‐CAPA as an invaluable method to collect comprehensive data on cytosolic delivery within a reasonable time at a level of confidence that is otherwise inconceivable.