bluuebunny/crossref_metadata_2025 huggingface dataset:
RyR2/IRBIT regulates insulin gene transcript, insulin content, and secretion in the insulinoma cell line INS-1
Authors: Harvey Kyle E. , LaVigne Emily K. , Dar Mohd Saleem , Salyer Amy E. , Pratt Evan P. S. , Sample Paxton A. , Aryal Uma K. , Gowher Humaira , Hockerman Gregory H.
Published: May 2022

The role of ER Ca2+ release via ryanodine receptors (RyR) in pancreatic β-cell function is not well defined. Deletion of RyR2 from the rat insulinoma INS-1 (RyR2KO) enhanced IP3 receptor activity stimulated by 7.5 mM glucose, coincident with reduced levels of the protein IP3Receptor Binding protein released with Inositol 1,4,5 Trisphosphate (IRBIT). Insulin content, basal (2.5 mM glucose) and 7.5 mM glucose-stimulated insulin secretion were reduced in RyR2KO and IRBITKO cells compared to controls. INS2 mRNA levels were reduced in both RyR2KO and IRBITKO cells, but INS1 mRNA levels were specifically decreased in RyR2KO cells. Nuclear localization of S-adenosylhomocysteinase (AHCY) was increased in RyR2KO and IRBITKO cells. DNA methylation of the INS1 and INS2 gene promotor regions was very low, and not different among RyR2KO, IRBITKO, and controls, but exon 2 of the INS1 and INS2 genes was more extensively methylated in RyR2KO and IRBITKO cells. Exploratory proteomic analysis revealed that deletion of RyR2 or IRBIT resulted in differential regulation of 314 and 137 proteins, respectively, with 41 in common. These results suggest that RyR2 regulates IRBIT levels and activity in INS-1 cells, and together maintain insulin content and secretion, and regulate the proteome, perhaps via DNA methylation.
Phase-matched high-order harmonic generation in pre-ionized noble gases
Authors: Finke O. , Vábek J. , Nevrkla M. , Bobrova N. , Hort O. , Jurkovičová L. , Albrecht M. , Jančárek A. , Catoire F. , Skupin S. , Nejdl J.
Published: May 2022

One of the main difficulties of efficiently generating high-order harmonics in long neutral-gas targets is to reach the phase-matching conditions. The issue is that the medium cannot be sufficiently ionized by the driving laser due to plasma defocusing. We propose a method to improve the phase-matching by pre-ionizing the gas using a weak capillary discharge. We have demonstrated this mechanism, for the first time, in absorption-limited XUV generation by an 800 nm femtosecond laser in argon and krypton. The ability to control phase-mismatch is confirmed by an analytical model and numerical simulations of the entire generation process. Our method allows to increase the efficiency of the harmonic generation significantly, paving the way towards photon-hungry applications of these compact short-wavelength sources.
The impact of digital media on children’s intelligence while controlling for genetic differences in cognition and socioeconomic background
Authors: Sauce Bruno , Liebherr Magnus , Judd Nicholas , Klingberg Torkel
Published: May 2022

Digital media defines modern childhood, but its cognitive effects are unclear and hotly debated. We believe that studies with genetic data could clarify causal claims and correct for the typically unaccounted role of genetic predispositions. Here, we estimated the impact of different types of screen time (watching, socializing, or gaming) on children’s intelligence while controlling for the confounding effects of genetic differences in cognition and socioeconomic status. We analyzed 9855 children from the USA who were part of the ABCD dataset with measures of intelligence at baseline (ages 9–10) and after two years. At baseline, time watching (r = − 0.12) and socializing (r = − 0.10) were negatively correlated with intelligence, while gaming did not correlate. After two years, gaming positively impacted intelligence (standardized β =  + 0.17), but socializing had no effect. This is consistent with cognitive benefits documented in experimental studies on video gaming. Unexpectedly, watching videos also benefited intelligence (standardized β =  + 0.12), contrary to prior research on the effect of watching TV. Although, in a posthoc analysis, this was not significant if parental education (instead of SES) was controlled for. Broadly, our results are in line with research on the malleability of cognitive abilities from environmental factors, such as cognitive training and the Flynn effect.
Rapid, sensitive, and low-cost detection of Escherichia coli bacteria in contaminated water samples using a phage-based assay
Authors: Alonzo Luis F. , Jain Paras , Hinkley Troy , Clute-Reinig Nick , Garing Spencer , Spencer Ethan , Dinh Van T. T. , Bell David , Nugen Sam , Nichols Kevin P. , Le Ny Anne-Laure M.
Published: May 2022

Inadequate drinking water quality is among the major causes of preventable mortality, predominantly in young children. Identifying contaminated water sources remains a significant challenge, especially where resources are limited. The current methods for measuring Escherichia coli (E. coli), the WHO preferred indicator for measuring fecal contamination of water, involve overnight incubation and require specialized training. In 2016, UNICEF released a Target Product Profile (TPP) to incentivize product innovations to detect low levels of viable E. coli in water samples in the field in less than 6 h. Driven by this challenge, we developed a phage-based assay to detect and semi-quantify E. coli. We formulated a phage cocktail containing a total of 8 phages selected against an extensive bacterial strain library and recombined with the sensitive NanoLuc luciferase reporter. The assay was optimized to be processed in a microfluidic chip designed in-house and was tested against locally sourced sewage samples and on drinking water sources in Nairobi, Kenya. With this assay, combined with the microfluidic chip platform, we propose a complete automated solution to detect and semi-quantify E. coli at less than 10 MPN/100 mL in 5.5 h by minimally trained personnel.
Utilization of additive from waste products with gasoline fuel to operate spark ignition engine
Authors: Awad Omar I. , Ali Obed M. , Zhou Bo , Ma Xiao , Thaeer Hammid Ali , Alwan Naseer T. , Yaqoob Salam J. , Motahhir Saad , Askar S. S. , Abouhawwash Mohamed
Published: May 2022

Impacts of blending fusel oil with gasoline on fuel combustion have been investigated experimentally in the current research to evaluate engine performance improvement and exhaust emission. Tested fuel include F10, F20 (10% and 20% of fusel oil by volume) and pure gasoline as baseline fuel have been used to operate 4-cylinder SI engine at increasing engine speed and constant throttle valve of 45%. The present results reveal a shorter combustion duration and better engine performance with F10 over engine speeds with maximum value of 33.9% for the engine brake thermal efficiency. The lowest BSFC of 251 g/kW h was recorded at 3500 rpm engine speed also with F10. All blended fuel have almost similar COVIMEP. Less NOx emission was measured with F10 at 4500 engine speed compared to gasoline. However, CO emissions reduced while higher CO2 was observed with introducing fusel oil in the blend. Moreover, HC emission increased an average by 11% over speed range and the highest value was achieved with 10% fusel oil addition compared to 20% and pure gasoline. Accordingly, higher oxygen content of fusel oil and octane number contribute to improve combustion of fuel mixture.
The effects of fish meal substitution by clam meal on the growth and health of Florida pompano (Trachinotus carolinus)
Authors: Habte-Tsion H.-Michael , Riche Marty , Mejri Sahar , Bradshaw David , Wills Paul S. , Myers Joseph J. , Perricone Carlie S.
Published: May 2022

A 12-week feeding trial was conducted to evaluate the effects of fish meal (FM) substitution by clam meal (CM, at 10%, 20% and 30% of the diet) on the growth, feed utilization, hepatic antioxidant enzymes, plasma parameters, fatty acid and amino acid composition, and gut microbiome of juvenile Florida pompano, Trachinotus carolinus. The results indicated that: (1) juveniles fed 10% and 20% CM had a significantly higher final weight than the group fed the control (0% CM); and the control group also showed significantly lower weight gain, feed intake, protein retention value, whole-body crude protein and total amino acids composition, but higher hepatosomatic index and whole-body crude fat; (2) hepatic peroxide content and superoxide dismutase activity were not significantly affected by the substitution of CM, but it did affect glutathione peroxidase activity, with higher levels found in fish fed 30% CM compared to 0% and 10% CM; (3) plasma total protein, alkaline phosphatase, alanine aminotransferase, and immunoglobulin M showed no significant differences among the treatments; (4) there were no significant differences among treatments in terms of fatty acids composition and microbial diversity. Overall, this study concluded that CM has comparable benefit in the diet of Florida pompano as FM does.
Physician adherence and patient-reported outcomes in heart failure with reduced ejection fraction in the era of angiotensin receptor-neprilysin inhibitor therapy
Authors: Kim In-Cheol , Youn Jong-Chan , Jang Se Yong , Lee Sang Eun , Cho Hyun-Jai , Choi Jin-Oh , Lee Ju-Hee , Kim Kyung-Hee , Lee Sun Hwa , Kim Kye Hun , Lee Jong Min , Yoo Byung-Su ,   the SPARK study group, Yoo Byung-Su , Jang Se Yong , Lee Jong Min , Kim In-Cheol , Choi Jin-Oh , Cho Hyun-Jai , Lee Sang Eun , Kim Kyung-Hee , Kim Kye Hun , Lee Sun Hwa , Lee Ju-Hee , Choi Jung Hyun , Oh Jaewon , Seo Suk Min , Park Jin Joo , Kim Jeong Su , Hwang Seok-Jae , Park Jae-Hyeong , Park Sang Min , Kim Eung Ju , Youn Jong-Chan , Ihm Sang-Hyun , Ha Sang Jin , Chung Wook-Jin , Choi Seong Hoon , Kim Ji-Hyun , Kim Song-Yi , Cho Kyoung Im , Ryu Dong Ryeol
Published: May 2022

This Korean nationwide, multicenter, noninterventional, prospective cohort study aimed to analyze physician adherence to guideline-recommended therapy for heart failure (HF) with reduced ejection fraction (HFrEF) and its effect on patient-reported outcomes (PROs). Patients diagnosed with or hospitalized for HFrEF within the previous year were enrolled. Treatment adherence was considered optimal when all 3 categories of guideline-recommended medications (angiotensin-converting enzyme inhibitors, angiotensin receptor blockers, or angiotensin receptor-neprilysin inhibitors; beta-blockers; and mineralocorticoid receptor antagonists) were prescribed and suboptimal when ≤ 2 categories were prescribed. The 36-Item Short Form Survey (SF-36) scores were compared at baseline and 6 months between the 2 groups. Overall, 854 patients from 30 hospitals were included. At baseline, the optimal adherence group comprised 527 patients (61.7%), whereas during follow-up, the optimal and suboptimal adherence groups comprised 462 (54.1%) and 281 (32.9%) patients, respectively. Patients in the suboptimal adherence group were older, with a lower body mass index, and increased comorbidities, including renal dysfunction. SF-36 scores were significantly higher in the optimal adherence group for most domains (P < 0.05). This study showed satisfactory physician adherence to contemporary treatment for HFrEF. Optimal adherence to HF medication significantly correlated with better PROs.
Interactive analysis of biosurfactants in fruit-waste fermentation samples using BioSurfDB and MEGAN
Authors: Silva Gabriela Fiori da , Gautam Anupam , Duarte Iolanda Cristina Silveira , Delforno Tiago Palladino , Oliveira Valéria Maia de , Huson Daniel H.
Published: May 2022

Agroindustrial waste, such as fruit residues, are a renewable, abundant, low-cost, commonly-used carbon source. Biosurfactants are molecules of increasing interest due to their multifunctional properties, biodegradable nature and low toxicity, in comparison to synthetic surfactants. A better understanding of the associated microbial communities will aid prospecting for biosurfactant-producing microorganisms. In this study, six samples of fruit waste, from oranges, mangoes and mixed fruits, were subjected to autochthonous fermentation, so as to promote the growth of their associated microbiota, followed by short-read metagenomic sequencing. Using the DIAMOND+MEGAN analysis pipeline, taxonomic analysis shows that all six samples are dominated by Proteobacteria, in particular, a common core consisting of the genera Klebsiella, Enterobacter, Stenotrophomonas, Acinetobacter and Escherichia. Functional analysis indicates high similarity among samples and a significant number of reads map to genes that are involved in the biosynthesis of lipopeptide-class biosurfactants. Gene-centric analysis reveals Klebsiella as the main assignment for genes related to putisolvins biosynthesis. To simplify the interactive visualization and exploration of the surfactant-related genes in such samples, we have integrated the BiosurfDB classification into MEGAN and make this available. These results indicate that microbiota obtained from autochthonous fermentation have the genetic potential for biosynthesis of biosurfactants, suggesting that fruit wastes may provide a source of biosurfactant-producing microorganisms, with applications in the agricultural, chemical, food and pharmaceutical industries.
Resveratrol blocks retrotransposition of LINE-1 through PPAR α and sirtuin-6
Authors: Okudaira Noriyuki , Ishizaka Yukihito , Tamamori-Adachi Mimi
Published: May 2022

The retroelement long interspersed element-1 (LINE-1 or L1) comprises about 17% of the human genome. L1 retrotransposition is known to cause genomic instability and related disorders, and resveratrol suppresses this retrotransposition; however, the underlying mechanism is still not elucidated. Recent observations showed that low-molecular-weight compounds might induce L1 retrotransposition through unknown mechanisms. This study aimed to determine polyphenol resveratrol (RV)’s effect on L1-RTP (retrotransposition) in somatic cells. Surprisingly, RV completely blocked L1-RTP. Experiments using the PPARα inhibitor GW6471 or siRNA-mediated PPARα depletion showed that RV-mediated L1-RTP’s inhibition depended on peroxisome proliferator-activated receptor α (PPARα). We demonstrated that RV inhibits p38 and cAMP response element binding protein phosphorylation, which are involved in MAPK signaling, and the L1-ORF1 protein’s chromatin recruitment. Furthermore, RV increased the expression of sirtuin-6 (SIRT6), which inhibited the activation of L1. The sirtuins family, SIRT1, SIRT6, and SIRT7, but not SIRT3, are involved in RV-mediated inhibition of L1-RTP. Overall, our findings suggest that RV directly modulates PPARα-mediated L1-RTP in somatic cells and that MAPK signaling interacts with SIRT6 closely and may play a role in preventing human diseases such as cancer.
Identification of a biomass unaffected pale green mutant gene in Chinese cabbage (Brassica rapa L. ssp. pekinensis)
Authors: Zhao Yonghui , Huang Shengnan , Wang Nan , Zhang Yun , Ren Jie , Zhao Ying , Feng Hui
Published: May 2022

Chlorophyll (Chl) is an essential component of the photosynthetic apparatus and pigments in plant greening. Leaf color is an important agronomic and commercial trait of Chinese cabbage. In this study, we identified a pale green mutant pgm created by ethyl methane sulfonate (EMS) mutagenesis in Chinese cabbage. Compared with wild-type (FT), pgm had a lower Chl content with a higher Chl a/b ratio, imperfect chloroplast structure, and lower non-photochemical quenching. However, its net photosynthetic rate and biomass showed no significant differences. Genetic analysis revealed that the pale green phenotype of pgm was controlled by a recessive nuclear gene, designated as Brpgm. We applied BSR-Seq, linkage analysis, and whole-genome resequencing to map Brpgm and predicted that the target gene was BraA10g007770.3C (BrCAO), which encodes chlorophyllide a oxygenase (CAO). Brcao sequencing results showed that the last nucleotide of its first intron changed from G to A, causing the deletion of the first nucleotide in its second CDS and termination of the protein translation. The expression of BrCAO in pgm was upregulated, and the enzyme activity of CAO in pgm was significantly decreased. These results provide an approach to explore the function of BrCAO and create a pale green variation in Chinese cabbage.
Holistic processing of gaze cues during interocular suppression
Authors: Jackson Cooper D. , Seymour Kiley K.
Published: May 2022

Direct eye contact is preferentially processed over averted gaze and has been shown to gain privileged access to conscious awareness during interocular suppression. This advantage might be driven by local features associated with direct gaze, such as the amount of visible sclera. Alternatively, a holistic representation of gaze direction, which depends on the integration of head and eye information, might drive the effects. Resolving this question is interesting because it speaks to whether the processing of higher-level social information in the visual system, such as facial characteristics that rely on holistic processing, is dependent on conscious awareness. The Wollaston Illusion is a visual illusion that allows researchers to manipulate perceived gaze direction while keeping local eye features constant. Here we used this illusion to elucidate the driving factor facilitating the direct gaze advantage during interocular suppression. Using continuous flash suppression, we rendered Wollaston faces with direct and averted gaze (initially) invisible. These faces conveyed different gaze directions but contained identical eye regions. Our results showed clear evidence for a direct gaze advantage with Wollaston faces, indicating that holistic representations of gaze direction may drive the direct gaze advantage during interocular suppression.
Parental segregation study reveals rare benign and likely benign variants in a Brazilian cohort of rare diseases
Authors: Quaio Caio Robledo D.’Angioli Costa , Ceroni Jose Ricardo Magliocco , Cervato Murilo Castro , Thurow Helena Strelow , Moreira Caroline Monaco , Trindade Ana Carolina Gomes , Furuzawa Cintia Reys , de Souza Rafaela Rogerio Floriano , Perazzio Sandro Felix , Dutra Aurelio Pimenta , Chung Christine Hsiaoyun , Kim Chong Ae
Published: May 2022

Genomic studies may generate massive amounts of data, bringing interpretation challenges. Efforts for the differentiation of benign and pathogenic variants gain importance. In this article, we used segregation analysis and other molecular data to reclassify to benign or likely benign several rare clinically curated variants of autosomal dominant inheritance from a cohort of 500 Brazilian patients with rare diseases. This study included only symptomatic patients who had undergone molecular investigation with exome sequencing for suspected diseases of genetic etiology. Variants clinically suspected as the causative etiology and harbored by genes associated with highly-penetrant conditions of autosomal dominant inheritance underwent Sanger confirmation in the proband and inheritance pattern determination because a “de novo” event was expected. Among all 327 variants studied, 321 variants were inherited from asymptomatic parents. Considering segregation analysis, we have reclassified 51 rare variants as benign and 211 as likely benign. In our study, the inheritance of a highly penetrant variant expected to be de novo for pathogenicity assumption was considered as a non-segregation and, therefore, a key step for benign or likely benign classification. Studies like ours may help to identify rare benign variants and improve the correct interpretation of genetic findings.
Effects of endophytic fungi on parasitic process of Taxillus chinensis
Authors: Song Lisha , Pan Limei , Jiang Ni , Fu Jine , Wan Lingyun , Wei Shugen
Published: May 2022

Taxillus chinensis (DC.) Danser is an extensively used medicinal shrub in the traditional as well as modern systems of medicines. It is a perennial hemiparasitic plant, which is difficult to propagate artificially because of its low parasitic rate. Successful parasitism of parasitic plants is to fuse their tissues and connect their vasculature to the host vasculature building a physiological bridge, which can efficiently withdraw water, sugars and nutrients from their host plants. It is reported that endophytic fungi play an important role in cell wall degradation and fusion, which is the key forming process of the physiological bridge. Therefore, in this study, the endophytic fungi from T. chinensis of different hosts were isolated, and then the organisms that could degrade the main components of the cell walls were screened out using a medium consisting of guaihuol and cellulose degradation capacity. The results showed that five strains were screened out from 72 endophytic fungi of T. chinensis which with high enzyme activities for lignocellulosic degradation. The laccase and cellulase activities of five strains reached their peaks at day 7, and the highest enzyme activities of these two enzymes were found in strain P6, which was 117.66 and 1.66 U/mL, respectively. Manganese peroxidase of strain 4 and lignin peroxidase of strain N6 also reached their peaks at day 7 and were the highest among the 5 strains, with enzyme activities of 11.61 and 6.64 U/mL, respectively. Strains 4, 15, 31, N6 and P6 were identified as Colletotrichum sp., Nigerrospora sphaerica, Exserohilum sp., Diaporthe phaseolorum and Pestalotiopsis sp., respectively, according to their morphological and molecular biology properties. The endophytic fungi may secrete efficient cell wall degradation enzymes, which promote the dissolution and relaxation of the cell wall between T. chinensis and host, thus contributing to the parasitism of T. chinensis.
Supercritical fluid chromatography-mass spectrometry enables simultaneous measurement of all phosphoinositide regioisomers
Authors: Shimanaka Yuta , Matsumoto Keiko , Tanaka Yuki , Ishino Yuki , Ni Shenwei , Guan Jun-Lin , Arai Hiroyuki , Kono Nozomu
Published: May 2022

Phosphoinositide species, differing in phosphorylation at hydroxyls of the inositol head group, play roles in various cellular events. Despite the importance of phosphoinositides, simultaneous quantification of individual phosphoinositide species is difficult using conventional methods. Here we developed a supercritical fluid chromatography-mass spectrometry method that can quantify the molecular species of all seven phosphoinositide regioisomers. We used this method to analyze (1) profiles of phosphoinositide species in mouse tissues, (2) the effect of lysophosphatidylinositol acyltransferase 1-depletion on phosphoinositide acyl-chain composition in cultured cells, and (3) the molecular species of phosphatidylinositol-3-phosphate produced during the induction of autophagy. Although further improvement is needed for the absolute quantification of minor phosphoinositide regioisomers in biological samples, our method should clarify the physiological and pathological roles of phosphoinositide regioisomers at the molecular species level.
Neighborhoods and functionality in metals
Authors: Rajivmoorthy M. , Wilson T. R. , Eberhart M. E.
Published: May 2022

Functional groups and associated neighborhoods were recovered in metals; suggesting that metallic properties result from the local electron density.
Evolution of surface and sub-surface morphology and chemical state of exsolved Ni nanoparticles
Authors: Kersell Heath , Weber Moritz L. , Falling Lorenz , Lu Qiyang , Baeumer Christoph , Shirato Nozomi , Rose Volker , Lenser Christian , Gunkel Felix , Nemšák Slavomír
Published: May 2022

Dynamic surface and subsurface morphology and chemistry of socketed nanoparticles is monitored in situ for an important emerging class of nanoparticles.
An insight into an intriguing oxidative biotransformation pathway of 5-O-caffeoylquinic acid by a gut bacterium
Authors: Balaj G. , Tamanai-Shacoori Z. , Olivier-Jimenez D. , Sauvager A. , Faustin M. , Bousarghin L. , David-Le Gall S. , Guyot S. , Nebija D. , Tomasi S. , Abasq M. L.
Published: May 2022

A molecular networking analysis of 5-CQA biotransformation by L. reuteri highlighted its bioconversion into esculetin by an oxidative pathway. Esculetin has been also identified after electrochemical or enzymatic oxidation of caffeic acid.
Electrochemical modification of carbon nanotube fibres
Authors: Dominguez-Alfaro Antonio , Chau Ngoc Do Quyen , Yan Stephen , Mancino Donato , Pamulapati Sushma , Williams Steven , Taylor Lauren W. , Dewey Oliver S. , Pasquali Matteo , Prato Maurizio , Bianco Alberto , Criado Alejandro
Published: May 2022

Versatile, simple, fast and non-damaging electrochemical modification of carbon nanotube fibres.
Salt-induced conformational switching of a flat rectangular DNA origami structure
Authors: Hübner Kristina , Raab Mario , Bohlen Johann , Bauer Julian , Tinnefeld Philip
Published: May 2022

Structural transitions in a flat DNA origami rectangle under elevated salt concentrations of different bivalent ions observed by single-molecule microscopy including one- and two-color DNA-PAINT and FLIM.
Predicting reaction conditions from limited data through active transfer learning
Authors: Shim Eunjae , Kammeraad Joshua A. , Xu Ziping , Tewari Ambuj , Cernak Tim , Zimmerman Paul M.
Published: May 2022

Transfer learning is combined with active learning to discover synthetic reaction conditions in a small-data regime. This strategy is tested on cross-coupling reactions from a high-throughput experimentation dataset and shows promising results.
Classification of ballpoint pen inks based on selective extraction and subsequent digital color and cluster analyses
Authors: Kalinichev Andrey V. , Kravchenko Anastasia V. , Gryazev Ivan P. , Kechin Arseniy A. , Karpukhin Oleg R. , Khairullina Evgeniia M. , Kartsova Liudmila A. , Golovkina Anna G. , Kozynchenko Vladimir A. , Peshkova Maria A. , Tumkin Ilya I.
Published: May 2022

Extraction and color analysis coupled with machine learning allows clustering of pen inks and realizing preliminary classification when assessing document age.
An improved selective/differential medium for culturing the Bacteroides fragilis group from wastewater
Authors: Niestępski Sebastian , Harnisz Monika , Korzeniewska Ewa , Filipkowska Zofia
Published: May 2022

A modified medium significantly increases the efficiency of isolation of Bacteroides fragilis group strains from environmental samples and it supports the unambiguous identification of water pollution sources.
Simulation design of a binding-pocket structure of natural enzymes in MOFs for enhanced catalytic activity
Authors: Zhu Weiran , Chen Chen , Wen Zuorui , Ding Lijun , Wei Jie , Qian Jing , Hao Nan , Wang Kun
Published: May 2022

The activity gap between nanozymes and natural enzymes could be bridged by simulating the binding-pocket structure and adding active centers, which promote the activation and enrichment of substrates, and contribute to the catalytic activity.
Trinuclear anionic gold clusters bridged by dialkylsilylene and dialkylgermylene
Authors: Li Yinhuan , Zhen Guorong , Huang Lu , Zhang Rong , Wang Liliang , Qi Fan , Kira Mitsuo , Li Zhifang
Published: May 2022

Herein, we report the synthesis, structural characterization, and density functional theory (DFT) calculations of trinuclear anionic gold clusters 3a and 3b ligated by dialkylsilylene (1a) and dialkylgermylene (1b), respectively.
A metal-organic framework@hydrogen-bond framework as a matrix for MALDI-TOF-MS analysis of small molecules
Authors: Yin Shi-Jun , Zheng Guo-Can , Yi Xin , Lv Guang-Ping , Yang Feng-Qing
Published: May 2022

A hydrogen-bond framework and metal-organic framework composite (MOF@HOF) is prepared and used as a matrix for the analysis of small-molecule compounds by MALDI-TOF-MS.
Structural stability and initial decomposition mechanisms of BTF crystals induced by vacancy defects: a computational study
Authors: Ji Jincheng , Zhu Weihua
Published: May 2022

Density functional tight binding (DFTB) and DFTB-based molecular dynamics (DFTB-MD) were used to study the effects of vacancy defects on the structure, stability, and initial decomposition mechanisms of condensed phase benzotrifuroxan (BTF).
In situ activation of green sorbents for CO2 capture upon end group backbiting
Authors: Qaroush Abdussalam K. , Saleh Maysoon I. , Alsyouri Hatem M. , Abu-Daabes Malyuba A. , Eftaiha Ala'a F. , Assaf Khaleel I. , Abu-Zaid Rania , Abu-Surrah Adnan S. , Troll Carsten , Rieger Bernhard
Published: May 2022

A first-time, end group thermolysis departing a urethane into propylene carbonate. This exposure produced a new amine tethering point producing a diamine-terminated oligourea ([10]-OU) as a green sorbent for CO2 capturing is reported.
Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity
Authors: Töpfer Kai , Käser Silvan , Meuwly Markus
Published: May 2022

Simulation of double proton transfer in formic acid dimer by reactive ML potential in explicit molecular mechanics water solvent.
Tuning the catalytic acidity in Al2O3 nanofibers with mordenite nanocrystals for dehydration reactions
Authors: Rodriguez-Olguin M. A. , Cruz-Herbert R. N. , Atia H. , Bosco M. , Fornero E. L. , Eckelt R. , De Haro Del Río D. A. , Aguirre A. , Gardeniers J. G. E. , Susarrey-Arce A.
Published: May 2022

The chemical and structural properties of Al2O3 are tuned for dehydration reactions. The synergy between the structured Al2O3 shaped as nanofiber and the acid site nature of the zeolite mordenite in the nanofiber improves the dehydration reaction.
More than a support: the unique role of Nb2O5 in supported metal catalysts for lignin hydrodeoxygenation
Authors: Ji Na , Yin Jianyu , Rong Yue , Li Hanyang , Yu Zhihao , Lei Yaxuan , Wang Shurong , Diao Xinyong
Published: May 2022

How does Nb2O5 in supported catalysts affect the hydrodeoxygenation of lignin? This article discusses the effects of Nb2O5 in detail, including the promotion of C–O bond cleavage, the improvement of water resistance and the enhancement of durability.
Oxygen depolarised cathode as a learning platform for CO2 gas diffusion electrodes
Authors: Hernandez-Aldave Sandra , Andreoli Enrico
Published: May 2022

Oxygen depolarised cathode technology in support of achieving CO2 gas diffusion electrodes industrial performance.
A radical mechanism for C–H bond cross-coupling and N2activation catalysed by β-diketiminate iron complexes
Authors: Li Rongrong , Yang Xinzheng , Ping Hongming
Published: May 2022

Density functional theory calculations and electronic structure analyses reveal a radical mechanism with spin-crossovers for C–H bond cross-coupling and N2activation catalysed by β-diketiminate iron complexes.
Catalyst-free process for oxidation of furfural to maleic acid by high frequency ultrasonic activation
Authors: Ayoub Nadim , Toufaily Joumana , Guénin Erwann , Enderlin Gérald
Published: May 2022

Catalyst-free oxidation of furfural to maleic acid under HFUS irradiation.
Precise determination of lithium isotope ratios at the sub-nanogram level by QQQ-ICP-MS: application to natural waters and carbonates
Authors: Juzer Shaikh , Tanwar Neha , Misra Sambuddha
Published: May 2022

Lithium isotopes are a powerful tracer of low and high temperature geochemical processes. Utilizing commonly available instrumentation (QQQ-ICP-MS), we have developed a novel method for precise determination of Li isotopes from sub-nanogram samples.
Recent advances in the microfluidic production of functional microcapsules by multiple-emulsion templating
Authors: Kim Ji-Won , Han Sang Hoon , Choi Ye Hun , Hamonangan Wahyu Martumpal , Oh Yoonjin , Kim Shin-Hyun
Published: May 2022

This review presents the recent progress in the microfluidic generation of multiple-emulsion drops, controlled production of microcapsules, and their functionalization for various applications.
Bio-based adenine-containing copolyimides with high switching temperatures and high-strain storage
Authors: Tan Wei , Lv Jiangbo , Li Renke , Hu Jianghuai , Zeng Ke , Yang Gang
Published: May 2022

High switching temperature shape memory polymers were developed from copolyimides via a facile random copolymerization strategy.
The first report on predictive comparative ligand-based multi-QSAR modeling analysis of 4-pyrimidinone and 2-pyridinone based APJ inhibitors
Authors: Banerjee Suvankar , Baidya Sandip Kumar , Ghosh Balaram , Adhikari Nilanjan , Jha Tarun
Published: May 2022

The APJ system participates in several major disorders including cancer. A multi-QSAR modeling study on some APJ inhibitors was performed for the first time. Some potential molecules were also designed based on the QSAR study conducted.
Curiouser and curiouser: progress in understanding the programming of iterative highly-reducing polyketide synthases
Authors: Cox Russell J.
Published: May 2022

Current understanding of iterative highly programmed Type 1 PKS that control starter unit selection, chain length, methylation pattern, and stereochemistry.
Regulating the electronic and magnetic properties of 1T′-ReS2 by fabricating nanoribbons and transition-metal doping: a theoretical study
Authors: Li Simei , Zhang Shuqing , Zhao Ruiqi
Published: May 2022

Regulation of the electronic and magnetic properties of 1T′-ReS2 through fabricating nanoribbons and transition-metal doping was systematically studied by density functional theoretical simulations.
Tailoring bismuth-based nanoparticles for enhanced radiosensitivity in cancer therapy
Authors: Wen Shumin , Ovais Muhammad , Li Xiaoyan , Ren Jiayu , Liu Tao , Wang Ziyao , Cai Rong , Chen Chunying
Published: May 2022

In this review, the latest researches of bismuth-based nanomaterials (Bi-based NPs) as radio-sensitizers are thoroughly elucidated including both advantages to strengthen and disadvantages to improve, providing a useful guidance for the future clinical application.
Super high-performance 7-atomic-layer thermoelectric material ZrGe2N4
Authors: Liu Wei , Xie Yuee , Yuan Jiaren , Chen Yuanping
Published: May 2022

We have studied the thermoelectric properties of a 7-atomic-layer ZrGe2N4 by first-principles calculations using the Boltzmann transport equation and found that it has excellent stability and thermoelectric properties.
Thermo-induced decarboxylative α-C(sp3)–H fluoroalkylation of glycine derivatives with fluorinated peroxy esters
Authors: Yuan Zi-Hang , Xin Hong , Tao Jing-Qi , Ma Ying-Jie , Duan Xin-Hua , Guo Li-Na
Published: May 2022

A thermo-induced α-C(sp3)–H fluoroalkylation of glycine derivatives with a new type of fluorinated peroxy ester is described.
Highly crystallized glass-ceramics from high content gold tailings via a one-step direct cooling method
Authors: Jiang Ke , Wu Wei , Ren Boyong , Li Meng , He Jiaxing , Xu Enze , Liu Junwu , Tong Guoqing , Zhong Honghai , Jiang Yang
Published: May 2022

Highly crystalline glass-ceramics were successfully manufactured via a one-step direct cooling method using Shuangqishan (Fujian, China) gold tailings as raw materials.
Flexible and high-performance piezoresistive strain sensors based on multi-walled carbon nanotubes@polyurethane foam
Authors: Wang Xiujuan , Li Hui , Wang Tanyu , Niu Xin , Wang Yu , Xu Siyi , Jiang Yaming , Chen Li , Liu Hao
Published: May 2022

A 3D light-weight piezoresistive sensor with high sensitivity, wide working range, fast response time, and reliable repeatability was developed and can be applied to real-time human motion detection and monitoring the brightness of LED lights.
Synthesis of mixed musks via Eschenmoser–Tanabe fragmentation, enyne metathesis and Diels–Alder reaction as key steps
Authors: Kotha Sambasivarao , Agrawal Arpit , Tangella Yellaiah
Published: May 2022

Musk analogues containing different macrocyclic ring systems as well as different annulated ring systems were synthesised by a simple and useful strategy.
Research progress and applications of silica-based aerogels – a bibliometric analysis
Authors: Ji Chao , Zhu Shuang , Zhang Enshuang , Li Wenjing , Liu Yuanyuan , Zhang Wanlin , Su Chunjian , Gu Zhanjun , Zhang Hao
Published: May 2022

Silica aerogels are three-dimensional porous materials that were initially produced in 1931. During the past nearly 90 years, silica aerogels have been applied extensively in many fields.
Ultrasound-assisted transition-metal-free catalysis: a sustainable route towards the synthesis of bioactive heterocycles
Authors: Borah Biplob , Chowhan L. Raju
Published: May 2022

The review summarizes the recent advances for the synthesis of bioactive heterocyclic compounds by ultrasound-assisted transition-metal-free catalysis.
Dysfunction of vesicular storage in young-onset Parkinson's patient-derived dopaminergic neurons and organoids revealed by single cell electrochemical cytometry
Authors: Zhu Wanying , Tao Mengdan , Hong Yuan , Wu Shanshan , Chu Chu , Zheng Zhilong , Han Xiao , Zhu Qian , Xu Min , Ewing Andrew G. , Guo Xing , Liu Yan
Published: May 2022

Deficient vesicular storage at the single-cell level in human neurons and midbrain organoids derived from an iPSC line from one YOPD patient was revealed via electrochemical cytometry at nanotip microelectrodes.
Advancing global chemical education through interactive teaching tools
Authors: Ippoliti Francesca M. , Chari Jason V. , Garg Neil K.
Published: May 2022

This perspective highlights the development of interactive chemical education resources for worldwide usage. We hope to promote a spirit of innovation in chemical education and spur the development of new chemical education resources.
Understanding of chiral site-dependent enantioselective identification on a plasmon-free semiconductor based SERS substrate
Authors: Xu Jing , Xue Yuanfei , Jian Xiaoxia , Zhao Yue , Dai Zhenqing , Xu Jingwen , Gao Zhida , Mei Ye , Song Yan-Yan
Published: May 2022

An intelligent enantioselective identification strategy is designed to demonstrate that both enantioselectivity and stereoselectivity are crucial factors for chiral sensing.
Coupling of mitochondrial population evolution to microtubule dynamics in fission yeast cells: a kinetic Monte Carlo study
Authors: Choudhury Samlesh , Ananthanarayanan Vaishnavi , Ayappa K. Ganapathy
Published: May 2022

Mitochondrial populations in cells are maintained by cycles of fission and fusion events, which are linked to microtubule dynamics.
Bio‐tribological characterisation of ultra‐high molecular weight polyethylene against different metal counterparts
Authors: Xin Hua , Liang Haitao , Zhang Lei , Jia JunHong , Li Xiashuang , Jin Zhongmin
Published: May 2022

Excessive wear is a key issue affecting the performance of ultra‐high molecular weight polyethylene (UHMWPE)‐based artificial prosthesis. This work is focussed on the bio‐tribology behaviours of UHMWPE when mating with different metal counterparts (iron‐based 316L, Co‐based Stellite‐S21 and Stellite‐S22). According to the ASTM F732 standard, two million cycles comparative wear tests were carried out under bovine serum lubrication. When coupled with S21, S22, and 316L metal counterparts, the obtained average wear factors of UHMWPE were 1.333 ± 0.192, 1.360 ± 0.160, and 1.190 ± 0.177 × 10−6 mm3/N · m, respectively. Initial surface roughness of the metal counterpart has shown an important role in controlling the volume of UHMWPE wear, especially the first one million cycles. Compared with 316L, CoCrMo‐based counterparts possessed relative higher hardness and exhibited less rise in surface roughness caused by wear. For UHMWPE‐on‐metal bearings, random scratch, surface pit, and wear debris attachment were commonly seen, which suggested the coexistence of abrasion, third‐body abrasion, and adhesion‐based wear. In contrast, the metal counterpart was slightly scratched with no polymer transfer film formation. The work conducted in the present study gives useful knowledge regarding the UHMWPE‐on‐metal bearing design. With an intention to minimise wear, surface roughness of metal counterpart should be carefully controlled.
A new method to determine solar energetic particle anisotropies and their associated uncertainties demonstrated for STEREO/SEPT
Authors: Brüdern M. , Berger L. , Heber B. , Heidrich-Meisner V. , Klassen A. , Kollhoff A. , Kühl P. , Strauss R. D. , Wimmer-Schweingruber R. , Dresing N.
Published: May 2022

Context. The shape of the pitch-angle distribution (PAD) of solar energetic particles (SEPs) can be used to infer information about their source and interplanetary transport. In modeling and observational studies of SEP events, these PADs are frequently applied to determine the anisotropy which is a proxy for the strength of the pitch-angle scattering during transport. For the determination of the PAD, derivation of the pitch angle of SEPs takes on a crucial role. For most instrument-sampled PADs, the particle’s pitch angle cannot be resolved directly but is usually approximated by considering the time-averaged in situ magnetic field direction, and the center viewing direction of the telescope. However, variations of the magnetic field, and the extent of the physical opening of the instrument lead to uncertainty on the determination of the pitch angle and therefore to uncertainty on the anisotropy and its interpretation.

Aims. In this work, we present a new method to determine a distribution of anisotropy values which allows us to estimate the corresponding uncertainty ranges. We apply our method to electron measurements by the Solar Electron and Proton Telescope on board each STEREO spacecraft.

Methods. We determined a distribution of anisotropy values by solving an inversion problem that takes into account the directional response of the instrument, the variation of the in situ magnetic field, and the stochastic nature of particle detection. Using 95% confidence intervals, we estimate the uncertainty on the anisotropy.

Results. The application of our method to a solar electron event observed by STEREO B on 14 August 2010 yields a maximum anisotropy of 1.9 with an uncertainty on the order of ±0.1. During the background period, the anisotropy shows strong fluctuations, and absolute uncertainties on the order of ±0.5 that are attributable to low counting statistics.
The Galactic dynamics revealed by the filamentary structure in atomic hydrogen emission
Authors: Soler J. D. , Miville-Deschênes M.-A. , Molinari S. , Klessen R. S. , Hennebelle P. , Testi L. , McClure-Griffiths N. M. , Beuther H. , Elia D. , Schisano E. , Traficante A. , Girichidis P. , Glover S. C. O. , Smith R. J. , Sormani M. , Treß R.
Published: May 2022

We present a study of the filamentary structure in the neutral atomic hydrogen (H I) emission at the 21 cm wavelength toward the Galactic plane using the 16′.2-resolution observations in the H I 4π (HI4PI) survey. Using the Hessian matrix method across radial velocity channels, we identified the filamentary structures and quantified their orientations using circular statistics. We found that the regions of the Milky Way’s disk beyond 10 kpc and up to roughly 18 kpc from the Galactic center display H I filamentary structures predominantly parallel to the Galactic plane. For regions at lower Galactocentric radii, we found that the H I filaments are mostly perpendicular or do not have a preferred orientation with respect to the Galactic plane. We interpret these results as the imprint of supernova feedback in the inner Galaxy and Galactic rotation and shear in the outer Milky Way. We found that the H I filamentary structures follow the Galactic warp and flaring and that they highlight some of the variations interpreted as the effect of the gravitational interaction with satellite galaxies. In addition, the mean scale height of the filamentary structures is lower than that sampled by the bulk of the H I emission, thus indicating that the cold and warm atomic hydrogen phases have different scale heights in the outer galaxy. Finally, we found that the fraction of the column density in H I filaments is almost constant up to approximately 18 kpc from the Galactic center. This is possibly a result of the roughly constant ratio between the cold and warm atomic hydrogen phases inferred from the H I absorption studies. Our results indicate that the H I filamentary structures provide insight into the dynamical processes shaping the Galactic disk. Their orientations record how and where the stellar energy input, the Galactic fountain process, the cosmic ray diffusion, and the gas accretion have molded the diffuse interstellar medium in the Galactic plane.
L’examen clinique objectif structuré (ECOS) comme examen validant des compétences cliniques des étudiants en médecine français : 13 ans d’expérience rouennaise
Authors: Sibert Louis , Schneider Pascale , Liard Agnès , Lefevre-Scelles Antoine , Menard Jean-François , Auquit-Auckbur Isabelle , Veber Benoît
Published: May 2022

Contexte : La réforme du second cycle des études médicales en France va introduire l’examen clinique objectif structuré (ECOS) au sein des épreuves nationales ouvrant l’accès au 3e cycle. But : Rapporter treize ans d’expérience d’ECOS d’une faculté française et en décrire les points clés de son développement et implantation. Méthodes : Les dispositifs de planification et d’administration des ECOS sont décrits. Les scores moyens obtenus à chaque session, aux habiletés cliniques, leur fidélité (coefficient alpha), la distribution des scores au sein de chaque cohorte (coefficients de Kurtosis, Skewness) sont rapportés. Les performances aux ECOS et aux épreuves classantes nationales (ECN) ont été comparées pour les cohortes 2018 et 2019. Résultats : Un ECOS (7,4 stations en moyenne) a été administré consécutivement de 2008 à 2020 à des promotions de 200 étudiants en moyenne (extrêmes : 145–236). La durée moyenne des circuits était de 68 minutes (extrêmes 48–97). Les indices de fidélité variaient de 0,52 [IC5% : 0,41–0,58] à 0,73 [IC5% : 0,67–0,77] pour les scores aux stations, et de 0,65 [IC5% : 0,57–0,70] à 0,82 [IC5% : 0,78–0,85] par habiletés cliniques. Les coefficients de Kurtosis et de Skewness variaient respectivement de 2,36 ± 0,5 à 5,56 ± 1,69 et de −0,10 ± 0,11 à −0,96 ± 0,22. Les performances aux ECOS n’étaient pas corrélées aux ECN (coefficients de Spearman et de Pearson). Conclusion : L’implantation de l’ECOS au sein de notre faculté comme examen validant de fin de second cycle s’est avérée pérenne. Malgré des limites docimologiques, il permet un classement et l’identification des étudiants en difficulté lors de la pratique clinique. Les points clés sont un soutien institutionnel, la rédaction des stations, la formation des observateurs. L’entraînement aux habiletés cliniques doit s’inscrire dans la réflexion plus globale sur la place de la simulation en formation initiale en France.