bluuebunny/crossref_metadata_2025 huggingface dataset:
Unique roles of co-receptor-bound LCK in helper and cytotoxic T cells
Authors: Horkova Veronika , Drobek Ales , Paprckova Darina , Niederlova Veronika , Prasai Avishek , Uleri Valeria , Glatzova Daniela , Kraller Markus , Cesnekova Michaela , Janusova Sarka , Salyova Eva , Tsyklauri Oksana , Kadlecek Theresa A. , Krizova Katerina , Platzer René , Schober Kilian , Busch Dirk H. , Weiss Arthur , Huppa Johannes B. , Stepanek Ondrej
Published: December 2022

The kinase LCK and CD4/CD8 co-receptors are crucial components of the T cell antigen receptor (TCR) signaling machinery, leading to key T cell fate decisions. Despite decades of research, the roles of CD4–LCK and CD8–LCK interactions in TCR triggering in vivo remain unknown. In this study, we created animal models expressing endogenous levels of modified LCK to resolve whether and how co-receptor-bound LCK drives TCR signaling. We demonstrated that the role of LCK depends on the co-receptor to which it is bound. The CD8-bound LCK is largely dispensable for antiviral and antitumor activity of cytotoxic T cells in mice; however, it facilitates CD8+ T cell responses to suboptimal antigens in a kinase-dependent manner. By contrast, the CD4-bound LCK is required for efficient development and function of helper T cells via a kinase-independent stabilization of surface CD4. Overall, our findings reveal the role of co-receptor-bound LCK in T cell biology, show that CD4- and CD8-bound LCK drive T cell development and effector immune responses using qualitatively different mechanisms and identify the co-receptor–LCK interactions as promising targets for immunomodulation.
Relation of gait measures with mild unilateral knee pain during walking using machine learning
Authors: Bacon Kathryn L. , Felson David T. , Jafarzadeh S. Reza , Kolachalama Vijaya B. , Hausdorff Jeffrey M. , Gazit Eran , Segal Neil A. , Lewis Cora E. , Nevitt Michael C. , Kumar Deepak ,   Multicenter Osteoarthritis Study Investigators, Felson David T. , Segal Neil A. , Lewis Cora E. , Nevitt Michael C.
Published: December 2022

Gait alterations in those with mild unilateral knee pain during walking may provide clues to modifiable alterations that affect progression of knee pain and osteoarthritis (OA). To examine this, we applied machine learning (ML) approaches to gait data from wearable sensors in a large observational knee OA cohort, the Multicenter Osteoarthritis (MOST) study. Participants completed a 20-m walk test wearing sensors on their trunk and ankles. Parameters describing spatiotemporal features of gait and symmetry, variability and complexity were extracted. We used an ensemble ML technique (“super learning”) to identify gait variables in our cross-sectional data associated with the presence/absence of unilateral knee pain. We then used logistic regression to determine the association of selected gait variables with odds of mild knee pain. Of 2066 participants (mean age 63.6 [SD: 10.4] years, 56% female), 21.3% had mild unilateral pain while walking. Gait parameters selected in the ML process as influential included step regularity, sample entropy, gait speed, and amplitude dominant frequency, among others. In adjusted cross-sectional analyses, lower levels of step regularity (i.e., greater gait variability) and lower sample entropy(i.e., lower gait complexity) were associated with increased likelihood of unilateral mild pain while walking [aOR 0.80 (0.64–1.00) and aOR 0.79 (0.66–0.95), respectively].
High moisture confluence in Japan Sea polar air mass convergence zone captured by hourly radiosonde launches from a ship
Authors: Tachibana Yoshihiro , Honda Meiji , Nishikawa Hatsumi , Kawase Hiroaki , Yamanaka Haruna , Hata Daichi , Kashino Yuji
Published: December 2022

Some of the heaviest snowfalls in urban areas in the world occur in Japan, particularly in regions that face the Japan Sea. Many heavy snowfalls are produced by a Japan Sea polar air mass convergence zone (JPCZ), which is an atmospheric river-like cloud zone that forms when Siberian cold air flows over the warm Japan Sea. Quantifying how the air–sea interaction strengthens the JPCZ is key to snowfall prediction. However, until our observations with hourly meteorological balloon launches from a training vessel in 2022, no simultaneous air–sea observations targeting the JPCZ had been conducted. Our observations showed that wind direction shifted drastically by about 90 degrees from the surface to an altitude of about 3.5 km within a narrow horizontal range of about 15 km, indicating airflow convergence from the surroundings. Maximum temperature difference between surface air (3 °C) and water was 11 °C near the JPCZ centre with 17 m s−1 wind speed. Large amounts of heat, 718 W m−2, was thus gained from the warm sea. Water vapour was also concentrated by the horizontal convergence, which caused heavy snow, equivalent to 100 cm of snowfall in 7 h. The surrounding sea greatly affects moisture formation within the JPCZ.
Gut microbiome in PCOS associates to serum metabolomics: a cross-sectional study
Authors: Yu Zheng , Qin Erqi , Cheng Shirui , Yang Han , Liu Rui , Xu Tian , Liu Yanqin , Yuan Jing , Yu Shuguang , Yang Jie , Liang Fanrong
Published: December 2022

The association between gut microbiome and chronic metabolic disease including polycystic ovary syndrome (PCOS), is well documented, however, the relationship between the gut microbiota and serum metabolites remains unknown. In this study, untargeted metabolomics together with a 16S rRNA gene sequencing tool was used to detect small molecule serum metabolites and the gut microbiome. We identified 15 differential metabolites between PCOS patients and the healthy control. Lysophosphatidylcholine (LPC) (18:2, 20:3, 18:1, P-16:0, 17:0, 15:0, 18:3, 20:4), phosphatidylcholine(PC), ganglioside GA2 (d18:1/16:0) and 1-linoleoylglycerophosphocholine were increased in the PCOS group, and the concentrations of phosphoniodidous acid, bilirubin, nicotinate beta-d-ribonucleotide and citric acid were decreased in the PCOS group, suggesting a lipid metabolism and energy metabolism disorder in the PCOS patients. The diversity of gut microbiota in PCOS group was lower than that in healthy controls. Escherichia/Shigella, Alistipes and an unnamed strain 0319_6G20 belonging to Proteobacteria were important distinguishing genera (LDA > 3.5) in PCOS. Prevotella_9 was positively correlated with phosphoniodidous acid, nicotinate beta-d-ribonucleotide and citric acid concentrations, and negatively correlated with the concentration of LPC (20:3) and 1-linoleoylglycerophosphocholine; Roseburia was negatively correlated with LPC concentration (20:4), while the characteristic genus 0319_6G20 of PCOS was positively correlated with LPC concentration (20:3) (COR > 0.45). SF-36 in the PCOS group was significantly lower than that in the healthy control (HC) group, which was associated with the presence of Escherichia-Shigella and Alistipes. Our finding demonstrated the correlation between the gut microbiota and serum metabolites in PCOS, and therefore characteristic gut microbiota and metabolites may play an important role in the insulin resistance and the mood changes of PCOS patients.
Concept of terahertz waveguide plasmon amplifier based on a metal groove with active graphene
Authors: Morozov Mikhail Yu. , Popov Vyacheslav V.
Published: December 2022

We propose a concept of terahertz waveguide plasmon amplifier based on a metal groove with active graphene. It is shown that the power amplification factor of the longitudinal-section magnetic (LSM) waveguide plasmon (normalized to its wavelength) near the cut-off frequency of this mode can exceed the amplification factor of the transverse magnetic (TM) plasmon in a layered graphene structure by more than four orders of magnitude for the same frequency. This is caused by the increase of the LSM plasmon wavelength near the cut-off frequency, smaller energy velocity of the LSM mode, and greater energy release from graphene for the LSM plasmon due to stronger lateral confinement of the LSM waveguide plasmon as compared to the TM plasmon in a layered graphene structure. We show that the enhancement of the LSM plasmon amplification factor near the cut-off frequency is a stronger effect than that due to screening of graphene.
Coagulation potential and the integrated omics of extracellular vesicles from COVID-19 positive patient plasma
Authors: Setua Saini , Thangaraju Kiruphagaran , Dzieciatkowska Monika , Wilkerson Rebecca B. , Nemkov Travis , Lamb Derek R. , Tagaya Yutaka , Boyer Tori , Rowden Tobi , Doctor Allan , D’Alessandro Angelo , Buehler Paul W.
Published: December 2022

Extracellular vesicles (EVs) participate in cell-to-cell communication and contribute toward homeostasis under physiological conditions. But EVs can also contribute toward a wide array of pathophysiology like cancer, sepsis, sickle cell disease, and thrombotic disorders. COVID-19 infected patients are at an increased risk of aberrant coagulation, consistent with elevated circulating levels of ultra-high molecular weight VWF multimers, D-dimer and procoagulant EVs. The role of EVs in COVID-19 related hemostasis may depend on cells of origin, vesicular cargo and size, however this is not well defined. We hypothesized that the procoagulant potential of EV isolates from COVID-19 (+) patient plasmas could be defined by thrombin generation assays. Here we isolated small EVs (SEVs) and large EVs (LEVs) from hospitalized COVID-19 (+) patient (n = 21) and healthy donor (n = 20) plasmas. EVs were characterized by flow cytometry, Transmission electron microscopy, nanoparticle tracking analysis, plasma thrombin generation and a multi-omics approach to define coagulation potential. These data were consistent with differences in EV metabolite, lipid, and protein content when compared to healthy donor plasma isolated SEVs and LEVs. Taken together, the effect of EVs on plasma procoagulant potential as defined by thrombin generation and supported by multi-omics is enhanced in COVID-19. Further, we observe that this effect is driven both by EV size and phosphatidyl serine.
Analysis of gas–solid two-phase flow and structure optimization of mobile shot blasting machine recovery device
Authors: Zhang Yinhang , Fu Xiuli , Men Xiuhua , Pan Yongzhi , Zhang Tianyi , Jiang Zhenfeng
Published: December 2022

To address the problem of low efficiency of recycling process waste by gas–solid two-phase flow of the shot blasting machine recycling device, a method and structure by increasing the negative pressure value and optimizing the outlet pipe position are proposed. Computational fluid dynamics (CFD), discrete element method (DEM) and discrete phase model (DPM) were used to study the waste recovery efficiency at different pressure outlet conditions and outlet pipe locations. The validity of the model was verified by velocity tests at the outlet and inlet compared with simulations. The effect of particle size and particle generation rate on solid particle recovery efficiency was further investigated by analyzing the flow field distribution of the recovery unit. The results show that the maximum velocity of the gas phase in the recovery device increases with the increase of the absolute value of the outlet pressure, when the outlet pressure is -6500 Pa, the maximum velocity is 67.59 m/s. When the absolute value of the outlet pressure is greater than 6000 Pa, a small amount of steel shot particles is discharged from the recovery bin under the action of the outlet pressure, resulting in the loss of steel shot particles. After the outlet pipe position optimization, the steel shot particle recovery efficiency increased by 10% and the waste particle recovery efficiency increased by 18.9%.
Inhibition of triple negative breast cancer-associated inflammation and progression by N- acylethanolamine acid amide hydrolase (NAAA)
Authors: Benchama Othman , Malamas Michael S. , Praveen Kulkarni , Ethier Elizabeth C. , Williams Mark K. , Makriyannis Alexandros , Avraham Hava Karsenty
Published: December 2022

Triple-negative breast cancer (TNBC) is associated with high mortality due to the high expression of pro-inflammatory cytokines and lack of targeted therapies. N-acylethanolamine acid amidase (NAAA) is an N-terminal cysteine hydrolase that promotes inflammatory responses through the deactivation of Palmitoylethanolamide (PEA), an endogenous bioactive lipid mediator. Here, we examined NAAA expression in TNBC cells (MDA-MB-231 and MDA-MB-BrM2 cells) and the effects of NAAA inhibition on TNBC tumor growth, using a selective NAAA inhibitor AM11095 (IC50 = 20 nM). TNBC cells expressed elevated levels of full-length and splice mRNAs naaa variants. TNBC cells also express the N-acyl ethanol amides and elevated levels of the two fatty acid cores arachidonic (AA) and docosahexaenoic (DHA). PEA or AM11095 inhibited the secretion of IL-6 and IL-8, reduced the activation of the NF-kB pathway, decreased the expression of VEGF and Placental growth factor (PLGF) in TNBCs, and inhibited tumor cell migration in vitro. Using cellular magnetic resonance imaging (MRI), body images of mice administered with human MDA-MB-BrM2 cells treated with AM11095 showed a significant decrease in tumor numbers with a lower volume of tumors and increased mice survival. Mice untreated or treated with vehicle control showed a high number of tumors with high volumes in multiple organs. Thus, NAAA inhibition may constitute a potential therapeutic approach in the management of TNBC-associated inflammation and tumor growth.
Effect of grain dissolution on sloping ground
Authors: Cha Minsu , Santamarina J. Carlos
Published: December 2022

The static and dynamic stability of natural or constructed slopes can be affected by dissolution or dissolution-like phenomena. Their underlying mechanisms, however, remain unclear. New experimental results and discrete element simulations provide particle-level and macroscale information on the consequences of mineral dissolution on slope behavior. At the microscale, load-carrying grain arches develop around dissolving particles, the porosity increases, and contact force chains evolve to form a honeycomb topology. At the macroscale, while vertical settlements are the prevailing deformation pattern, lateral granular movements that create mass wasting are prominent in sloping ground, even under the quasi-static granular loss. Horizontal grain displacement is maximum at the surface and decreases linearly with the distance from the slope surface to become zero at the bottom boundaries, much like vertical granular displacement along the depth. Sediments with smaller friction angles and steeper slopes experience greater displacement, both vertically and horizontally. Slopes become flatter after dissolution, with the reduction in slope angle directly related to the loss in ground elevation, ΔH/Ho. Yet, because of the porous fabric that results from dissolution, vertical shortening is less than the upper bound, estimated from the loss in the solid mass fraction, ΔH/Ho≈SF. Under water-saturated conditions, the post-dissolution fabric may lead to sudden undrained shear and slope slide.
A regulatory hydrogenase gene cluster observed in the thioautotrophic symbiont of Bathymodiolus mussel in the East Pacific Rise
Authors: Patra Ajit Kumar , Perez Maëva , Jang Sook-Jin , Won Yong-Jin
Published: December 2022

The mytilid mussel Bathymodiolus thermophilus lives in the deep-sea hydrothermal vent regions due to its relationship with chemosynthetic symbiotic bacteria. It is well established that symbionts reside in the gill bacteriocytes of the mussel and can utilize hydrogen sulfide, methane, and hydrogen from the surrounding environment. However, it is observed that some mussel symbionts either possess or lack genes for hydrogen metabolism within the single-ribotype population and host mussel species level. Here, we found a hydrogenase cluster consisting of additional H2-sensing hydrogenase subunits in a complete genome of B. thermophilus symbiont sampled from an individual mussel from the East Pacific Rise (EPR9N). Also, we found methylated regions sparsely distributed throughout the EPR9N genome, mainly in the transposase regions and densely present in the rRNA gene regions. CRISPR diversity analysis confirmed that this genome originated from a single symbiont strain. Furthermore, from the comparative analysis, we observed variation in genome size, gene content, and genome re-arrangements across individual hosts suggesting multiple symbiont strains can associate with B. thermophilus. The ability to acquire locally adaptive various symbiotic strains may serve as an effective mechanism for successfully colonizing different chemosynthetic environments across the global oceans by host mussels.
HslO ameliorates arrested ΔrecA polA cell growth and reduces DNA damage and oxidative stress responses
Authors: Kaidow A. , Ishii N. , Suzuki S. , Shiina T. , Endoh K. , Murakami Y. , Kasahara H.
Published: December 2022

Chromosome damage combined with defective recombinase activity has been widely considered to render cells inviable, owing to deficient double-strand break repair. However, temperature-sensitive recAts polA cells grow well upon induction of DNA damage and supplementation with catalase at restrictive temperatures. These treatments reduce intracellular reactive oxygen species (ROS) levels, which suggests that recAts polA cells are susceptible to ROS, but not chronic chromosome damage. Therefore, we investigated whether polA cells can tolerate a complete lack of recombinase function. We introduced a ΔrecA allele in polA cells in the presence or absence of the hslO-encoding redox molecular chaperon Hsp33 expression plasmid. Induction of the hslO gene with IPTG resulted in increased cell viability in ΔrecA polA cells with the hslO expression plasmid. ΔrecA polA cells in the absence of the hslO expression plasmid showed rich medium sensitivity with increasing ROS levels. Adding catalase to the culture medium considerably rescued growth arrest and decreased ROS. These results suggest that hslO expression manages oxidative stress to an acceptable level in cells with oxidative damage and rescues cell growth. Overall, ROS may regulate several processes, from damage response to cell division, via ROS-sensitive cell metabolism.
Dung beetles prefer used land over natural greenspace in urban landscape
Authors: Asha G. , Manoj K. , Rajesh T. P. , Varma Sangeetha , Ballullaya U. Prashanth , Sinu Palatty Allesh
Published: December 2022

Urbanization drives land-use and patterns of biodiversity. Yet, very little is known about how biodiversity of structurally different habitats is responded to urbanization. We surveyed coprophagous dung beetles and their ecological functional groups—tunnellers, dwellers, and rollers—in shaded natural semi-evergreen forests of sacred groves and the neighbouring relatively open home gardens of sites that represent three levels of urbanization to address the following questions: (1) Do sacred groves have higher abundance, richness, and diversity of dung beetles than home gardens? (2) Is urbanization a key driver of dung beetle abundance, richness, diversity, and community? (3) Is dung beetle assemblage of sacred groves immune to urbanization? and (4) Which ecological functional groups of dung beetles are affected by urbanization? We hypothesized that the sacred groves have a distinct community, resulting in higher abundance, richness, and diversity of dung beetles than home gardens, and the dung beetle assemblage of sacred groves may be immune to urbanization. We sampled the beetles during wet and dry periods using cow dung as a bait. Against our predictions, dung beetle abundance, richness, and diversity were higher in used lands than sacred groves, particularly in urban landscapes. The two habitats had distinct compositions of dung beetles. Tunnellers and rollers were affected by urbanization, but not dwellers. Heliophilic and synanthropic species characterized by smaller species dominated overall catches in the used lands of urban areas. Results downplay sacred grove as a potential refuge for dung beetles and suggest that the biodiversity of native forests may be affected more by urbanization than the manipulated anthropogenic habitats.
The bile acid TUDCA reduces age-related hyperinsulinemia in mice
Authors: Zangerolamo Lucas , Carvalho Marina , Barssotti Leticia , Soares Gabriela M. , Marmentini Carine , Boschero Antonio C. , Barbosa Helena Cristina L.
Published: December 2022

Aging is associated with glucose metabolism disturbances, such as insulin resistance and hyperinsulinemia, which contribute to the increased prevalence of type 2 diabetes (T2D) and its complications in the elderly population. In this sense, some bile acids have emerged as new therapeutic targets to treat TD2, as well as associated metabolic disorders. The taurine conjugated bile acid, tauroursodeoxycholic acid (TUDCA) improves glucose homeostasis in T2D, obesity, and Alzheimer's disease mice model. However, its effects in aged mice have not been explored yet. Here, we evaluated the actions of TUDCA upon glucose-insulin homeostasis in aged C57BL/6 male mice (18-month-old) treated with 300 mg/kg of TUDCA or its vehicle. TUDCA attenuated hyperinsulinemia and improved glucose homeostasis in aged mice, by enhancing liver insulin-degrading enzyme (IDE) expression and insulin clearance. Furthermore, the improvement in glucose-insulin homeostasis in these mice was accompanied by a reduction in adiposity, associated with adipocyte hypertrophy, and lipids accumulation in the liver. TUDCA-treated aged mice also displayed increased energy expenditure and metabolic flexibility, as well as a better cognitive ability. Taken together, our data highlight TUDCA as an interesting target for the attenuation of age-related hyperinsulinemia and its deleterious effects on metabolism.
An Ising machine based on networks of subharmonic electrical resonators
Authors: English L. Q. , Zampetaki A. V. , Kalinin K. P. , Berloff N. G. , Kevrekidis P. G.
Published: December 2022

Combinatorial optimization problems are difficult to solve with conventional algorithms. Here we explore networks of nonlinear electronic oscillators evolving dynamically towards the solution to such problems. We show that when driven into subharmonic response, such oscillator networks can minimize the Ising Hamiltonian on non-trivial antiferromagnetically-coupled 3-regular graphs. In this context, the spin-up and spin-down states of the Ising machine are represented by the oscillators’ response at the even or odd driving cycles. Our experimental setting of driven nonlinear oscillators coupled via a programmable switch matrix leads to a unique energy minimizer when one exists, and probes frustration where appropriate. Theoretical modeling of the electronic oscillators and their couplings allows us to accurately reproduce the qualitative features of the experimental results and extends the results to larger graphs. This suggests the promise of this setup as a prototypical one for exploring the capabilities of such an unconventional computing platform.
All-fiber optical nonreciprocity based on parity-time-symmetric Fabry-Perot resonators
Authors: Li Zheng , Zhang Jiejun , Zhi Yanyan , Li Lingzhi , Liao Baoliang , Yao Jianping
Published: December 2022

Nonreciprocal light transmission in an all-fiber platform is critical in modern optical communication systems, which can avoid the packaging and integration process required in current devices based on magneto-optical or nonlinear materials. Here we propose and demonstrate an all-fiber device with remotely tunable isolation ratio and switchable isolation direction by constructing two mutually coupled Fabry-Perot (FP) resonators with identical geometry and balanced gain and loss. By controlling the pumping power, strong optical nonreciprocity is achieved due to gain saturation nonlinearity that is enhanced by the broken parity-time symmetry. Nonreciprocal light transmission with an isolation ratio of 8.58 dB at 1550 nm and an insertion loss of 2.5 dB is demonstrated. The isolation bandwidth is 125 MHz, which is determined by the bandwidths of the two coupled FP resonators. The proposed approach provides an all-fiber solution for a remotely tunable and optically controlled isolator, which may find applications in software-defined optical networks.
Supervised learning of a chemistry functional with damped dispersion
Authors: Liu Yiwei , Zhang Cheng , Liu Zhonghua , Truhlar Donald G. , Wang Ying , He Xiao
Published: December 2022

Kohn–Sham density functional theory is widely used in chemistry, but no functional can accurately predict the whole range of chemical properties, although recent progress by some doubly hybrid functionals comes close. Here, we optimized a singly hybrid functional called CF22D with higher across-the-board accuracy for chemistry than most of the existing non-doubly hybrid functionals by using a flexible functional form that combines a global hybrid meta-nonseparable gradient approximation that depends on density and occupied orbitals with a damped dispersion term that depends on geometry. We optimized this energy functional by using a large database and performance-triggered iterative supervised training. We combined several databases to create a very large, combined database whose use demonstrated the good performance of CF22D on barrier heights, isomerization energies, thermochemistry, noncovalent interactions, radical and nonradical chemistry, small and large systems, simple and complex systems and transition-metal chemistry.
Determination of aflatoxin B1 by novel nanofiber-packed solid-phase extraction coupled with a high performance liquid chromatography-fluorescence detector
Authors: Wang Yunzheng , Hou Chen , Dai Yuqi , Chu Lanling , Geng Shiwei , Zheng Shenglan , Kang Xuejun
Published: December 2022

A novel analytical proposal based on nanofiber-packed solid-phase extraction coupled with high performance liquid chromatography-fluorescence detector (HPLC-FLD) has been successfully developed for determining aflatoxin B1 (AFB1) in foods.
Target-activated cascade transcription amplification lights up RNA aptamers for label-free detection of metalloproteinase-2 activity
Authors: Zhao Ning-ning , Liu Wen-jing , Tian Xiaorui , Zhang Baogang , Zhang Chun-yang
Published: December 2022

Target-activated cascade transcription amplification lights up RNA aptamers for label-free detection of metalloproteinase-2 activity with zero background.
Ab initio methods for the computation of physical properties and performance parameters of electrochemical energy storage devices
Authors: Perez Israel
Published: December 2022

Physical principles and ab initio methodologies are provided for the ab initio computation of performance parameters and physical properties of electrochemical energy storage devices.
Towards more reproducible and FAIRer research data: documenting provenance during data acquisition using the Infofile format
Authors: Paulus Bernd , Biskup Till
Published: December 2022

Documenting data during their acquisition is an essential aspect of science, though rarely done well. The Infofile format is a simple, powerful and proven solution minimising overhead and thus enhancing reproducibility and quality of science.
Synthesis, structure, properties, and cytotoxicity of a (quinoline)RuCp+ complex
Authors: Hou Zhilin , Vanecek Allison S. , Tepe Jetze J. , Odom Aaron L.
Published: December 2022

Metal quinoline complexes were prepared using a quinoline-based proteasome inhibitor (Quin1) and an inactive quinoline ligand (Quin2), and their cytotoxicities are reported towards multiple myeloma-related cell lines.
Theoretical study on the structure and properties of Au⋯Au interlocking gold(i) thiolate[2]catenanes
Authors: Liu Yang , Pan Qing-qing , Gao Feng-wei , Duan Ying-chen , Wu Shui-xing , Kan Yu-he , Su Zhong-min
Published: December 2022

To compare homoleptic [2]catenanes and single rings consisting of gold(i) thiolates, the geometric and electronic structures, absorption spectra, binding energy, interaction energy and composition of intramolecular forces were studied theoretically.
Towards the use of an amino acid cleavable linker for solid-phase chemical synthesis of peptides and proteins
Authors: Cardella Davide , Tsai Yu-Hsuan , Luk Louis Y. P.
Published: December 2022

The use of NiCl2 as a mild cleavage reagent in solid-phase peptide and protein synthesis was investigated. Using this approach, two model peptides and a ubiquitin derivative were successfully synthesised and cleaved from a solid support.
Asymmetric side-chain engineering in semiconducting polymers: a platform for greener processing and post-functionalization of organic electronics
Authors: Mooney Madison , Nyayachavadi Audithya , Awada Angela , Iakovidis Ekaterini , Wang Yunfei , Chen Mei-Nung , Liu Yuzi , Xu Jie , Chiu Yu-Cheng , Gu Xiaodan , Rondeau-Gagné Simon
Published: December 2022

The synthesis and characterization of a new asymmetric isoindigo-based semiconducting polymer design containing branched alkyl and linear hydroxyl side chains is reported.
N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies
Authors: Pham Em Canh , Le Thi Tuong Vi , Ly Hong Huong Ha , Vo Thi Bich Ngoc , Vong Long B. , Vu Thao Thanh , Vo Duy Duc , Tran Nguyen Ngoc Vi , Bao Le Khanh Nguyen , Truong Tuyen Ngoc
Published: December 2022

The purpose of this study is to synthesize novel N,2,6-trisubstituted 1H-benzimidazole derivatives and evaluation of their antibacterial, antifungal, and anticancer activities as well as to study their mechanism of action.
Metal–organic framework derived vanadium oxide supported nanoporous carbon structure as a bifunctional electrocatalyst for potential application in metal air batteries
Authors: Mehek Rimsha , Iqbal Naseem , Noor Tayyaba , Ghazi Zahid Ali , Umair Muhammad
Published: December 2022

In this study, highly active vanadium metal organic framework (V-MIL-101) derived nanoporous vanadium oxide/carbon composite (NVC-900) is prepared and tested as a bifunctional electrocatalyst for metal air batteries.
Tensions between depth and breadth: an exploratory investigation of chemistry assistant professors’ perspectives on content coverage
Authors: Kraft Annika , Popova Maia , Erdmann Robert M. , Harshman Jordan , Stains Marilyne
Published: December 2022

Content coverage is frequently identified by faculty as a barrier to the implementation of student-centered instructional strategies. This need to cover content may be a personal belief faculty hold and/or an external requirement imposed (or perceived to be) on them (e.g., by their department, institution, accreditors, etc.). Studies have shown improved learning outcomes for instructors that adhere to depth (as opposed to breadth) approaches. This study sought to characterize chemistry assistant professors’ perspectives on content coverage and the reasoning supporting these perspectives. Nine chemistry assistant professors were interviewed, and constant comparative analysis was used to reveal patterns in faculty thinking. Most of the faculty participants appeared to lean to one side in “the debate” of content coverage and generally expressed that they were acting in the best interests of their students. For some their personal beliefs mainly drove their preference while for others, contextual factors contributed to their choice.
Synthesis of vinyl-substituted alcohols using acetylene as a C2 building block
Authors: Lin Zhicong , Liu Boxiang , Wang Yu , Li Siju , Zhu Shifa
Published: December 2022

Acetylene and aldehydes are coupled through cyclometallation and silane-mediated σ-bond metathesis to synthesize various vinyl-substituted alcohols. This reaction features good functional group tolerance using acetylene as a C2 synthon.
Recent advances in MoS2-based nanomaterial sensors for room-temperature gas detection: a review
Authors: Tian Xu , Wang Shanli , Li Haoyu , Li Mengyao , Chen Ting , Xiao Xuechun , Wang Yude
Published: December 2022

The two-dimensional (2D) material, MoS2, has attracted great attention in the development of room-temperature gas sensors in recent years due to its large specific surface area, ultra-high carrier mobility, and high adsorption coefficient.
Machine learning based models for high-throughput classification of human pregnane X receptor activators
Authors: Gou Yiyuan , Shen Lilai , Cui Shixuan , Huang Meiling , Wu Yiqu , Li Penghan , Zhuang Shulin
Published: December 2022

A machine learning-based model was developed for classifying PXR activators with high generalization capability and broad applicability domain.
Copper radical oxidases: galactose oxidase, glyoxal oxidase, and beyond!
Authors: Fong Jessica K. , Brumer Harry
Published: December 2022

The copper radical oxidases (CROs) are an evolutionary and functionally diverse group of enzymes established by the historically significant galactose 6-oxidase and glyoxal oxidase from fungi. Inducted in 2013, CROs now constitute Auxiliary Activity Family 5 (AA5) in the Carbohydrate-Active Enzymes (CAZy) classification. CROs catalyse the two-electron oxidation of their substrates using oxygen as the final electron acceptor and are particularly distinguished by a cross-linked tyrosine-cysteine co-factor that is integral to radical stabilization. Recently, there has been a significant increase in the biochemically and structurally characterized CROs, which has revealed an expanded natural diversity of catalytic activities in the family. This review provides a brief historical introduction to CRO biochemistry and structural biology as a foundation for an update on current advances in CRO enzymology, biotechnology, and biology across kingdoms of life.
Cellular function of (a)symmetric biological membranes
Authors: Nagao Kohjiro , Umeda Masato
Published: December 2022

In mammalian cells, phospholipids are asymmetrically distributed between the outer and inner leaflets of the plasma membrane. The maintenance of asymmetric phospholipid distribution has been demonstrated to be required for a wide range of cellular functions including cell division, cell migration, and signal transduction. However, we recently reported that asymmetric phospholipid distribution is disrupted in Drosophila cell membranes, and this unique phospholipid distribution leads to the formation of highly deformable cell membranes. In addition, it has become clear that asymmetry in the trans-bilayer distribution of phospholipids is disturbed even in living mammalian cells under certain circumstances. In this article, we introduce our recent studies while focusing on the trans-bilayer distribution of phospholipids, and discuss the cellular functions of (a)symmetric biological membranes.
Retracted: A software‐based framework for the development of smart healthcare systems using fog computing
Authors: Singh Prabhdeep , Kaur Rajbir
Published: December 2022

Retraction: [Prabhdeep Singh, Rajbir Kaur, A software‐based framework for the development of smart healthcare systems using fog computing, IET Software 2022 (https://doi.org/10.1049/sfw2.12081)].

The above article from IET Software, published online on 23 December 2022 in Wiley Online Library (wileyonlinelibrary.com), has been retracted by agreement between the Editor‐in‐Chief, Hana Chockler, the Institution of Engineering and Technology (the IET) and John Wiley and Sons Ltd. This article was published as part of a Guest Edited special issue. Following an investigation, the IET and the journal have determined that the article was not reviewed in line with the journal’s peer review standards and there is evidence that the peer review process of the special issue underwent systematic manipulation. Accordingly, we cannot vouch for the integrity or reliability of the content. As such we have taken the decision to retract the article. The authors have been informed of the decision to retract.
Three-dimensional non-kinematic simulation of the post-emergence evolution of bipolar magnetic regions and the Babcock-Leighton dynamo of the Sun
Authors: Bekki Yuto , Cameron Robert H.
Published: December 2022

Context. The Babcock-Leighton flux-transport model is a widely accepted dynamo model of the Sun that can explain many observational aspects of solar magnetic activity. This dynamo model has been extensively studied in a two-dimensional (2D) mean-field framework in both kinematic and non-kinematic regimes. Recent three-dimensional (3D) models have been restricted to the kinematic regime. In these models, the surface poloidal flux is produced by the emergence of bipolar magnetic regions (BMRs) that are tilted according to Joy’s law.

Aims. We investigate the prescription for emergence of a BMR in 3D non-kinematic simulations. In particular, we examine the effect of the radial extent of the BMR. We also report our initial results based on a cyclic Babcock-Leighton dynamo simulation.

Methods. We extended a conventional 2D mean-field model of the Babcock-Leighton flux-transport dynamo into 3D non-kinematic regime, in which a full set of magnetohydrodynamic (MHD) equations are solved in a spherical shell using a Yin-Yang grid. The large-scale mean flows, such as differential rotation and meridional circulation, are not driven by rotationally constrained convection, but rather by the parameterized Λ-effect in this model. For the induction equation, we used a Babcock-Leighton α-effect source term by which the surface BMRs are produced in response to the dynamo-generated toroidal field inside the convection zone.

Results. We find that in the 3D non-kinematic regime, the tilt angle of a newly-emerged BMR is very sensitive to the prescription for the subsurface structure of the BMR (particularly, its radial extent). Anti-Joy tilt angles are found unless the BMR is deeply embedded in the convection zone. We also find that the leading spot tends to become stronger (higher field strengths) than the following spot. The anti-Joy’s law trend and the morphological asymmetry of the BMRs can be explained by the Coriolis force acting on the Lorentz-force-driven flows. Furthermore, we demonstrate that the solar-like magnetic cycles can be successfully obtained if Joy’s law is explicitly given in the Babcock-Leighton α-effect. In these cyclic dynamo simulations, a strong Lorentz force feedback leads to cycle modulations in the differential rotation (torsional oscillation) and meridional circulation. The simulations, however, do not include radiative effects (e.g., enhanced cooling by faculae) that are required to properly model the torsional oscillations. The non-axisymmetric components of the flows are found to exist as inertial modes such as the equatorial Rossby modes.
Évaluation de la précision des analyses céphalométriques automatisées et semi-automatisées sur téléradiographies de profil
Authors: Aïfa Adam , Sorel Oliver , Pierre-Jean Morgane
Published: December 2022

Objectifs : cette étude consiste à évaluer la capacité des logiciels Webceph, Vatech, et Logos à repérer automatiquement les points céphalométriques et à établir des mesures fiables. La précision des mesures céphalométriques automatique (A) et semi-automatique (SA) est établie, par rapport à la référence manuelle (M) Geogebra. Matériels et méthodes : 70 téléradiographies de profil sont sélectionnées aléatoirement et analysées par les 3 méthodes (A, SA, M). Sur chaque cliché, 13 points céphalométriques sont repérés pour la réalisation de 16 mesures squelettiques et dento-alvéolaires (13 angulaires et 3 linaires). Un test t de student (ou de Wilcoxon en cas de distribution anormale des données) a été réalisé pour mesurer les biais systématiques. Le coefficient de corrélation de Lin (CCC) complété par les plots de Bland-Altman est utilisé pour évaluer la concordance entre les méthodes. Résultats : les mesures sont reproductibles dans toutes les méthodes. Avec les méthodes A, le test t apparié a montré des différences statistiquement et cliniquement significatives dépassant les 2 unités pour 5 mesures sur EzOrtho, et 6 mesures sur Webceph. En revanche, avec les méthodes SA, les différences ne sont pas statistiquement significatives pour la plupart des paramètres ou statistiquement significatives, de très faibles étendues mais cliniquement acceptables. Le CCC révèle une concordance passable à excellente entre les méthodes A et M (de 0,67 à 0,92 pour Webceph, et de 0,82 à 0,96 pour EzOrtho), et plutôt très bonne à excellente entre les méthodes SA et la référence M (0,93 à 1 sur Webceph, 0,96 à 1 sur EzOrtho et 0,91 à 1 sur Logos). Les diagrammes de Bland-Altman ont montré que la taille de l'erreur était dans la plage acceptable avec les méthodes SA contrairement aux méthodes A. Le biais systématique et le niveau d'accord étaient meilleurs avec les méthodes SA. Conclusion : la méthode SA est aussi précise et reproductible que la méthode M, contrairement à la méthode A. La reconnaissance automatique des structures (A) qui utilise l'IA reste aujourd'hui un outil prometteur en céphalométrie, qui doit être utilisé avec circonspection. Elle ne peut pas encore remplacer le jugement humain dans le repérage et mesures céphalométriques. Cela reste aujourd'hui une aide efficiente pour le praticien.
Influence de différents paramètres sur le choix de la contention post traitement orthodontique au Liban - une enquête transversale
Authors: Abou Chedid Sara , Khoury Elie
Published: December 2022

Introduction : la contention orthodontique est une étape du traitement orthodontique permettant de garantir la pérennité du résultat obtenu après la fin de la phase active du traitement. La contention peut avoir lieu à travers plusieurs dispositifs et peut suivre plusieurs protocoles. Le plus souvent, le choix de dispositif et/ou protocole de contention dépend des préférences de chaque orthodontiste. Il est donc important d'identifier les facteurs contribuant aux préférences de ces derniers. Matériels et méthodes : un questionnaire de 21 questions a été envoyé aux orthodontistes libanais faisant partie de la Société Libanaise d'Orthodontie. Le questionnaire est réalisé sur « Google Forms ». Les adresses emails des participants ont été recueillies afin d'éviter les réponses doubles; l'anonymat des réponses est toutefois garanti. Les questions ont été posées afin d'évaluer l'influence de 3 différents facteurs sur le choix de la contention post traitement orthodontique de chaque orthodontiste et identifier le type de fil de contention le plus employé au Liban. Les facteurs sont : le lieu des études orthodontiques, l'anomalie orthodontique initialement présente avant le début du traitement et le nombre d'années d'expérience en tant qu'orthodontiste. Le test du Khi2 a été employé pour évaluer l'existence d'associations statistiquement significatives. Les réponses ont aussi été recueillies pour pouvoir identifier les protocoles et appareils de contention les plus employés au Liban.

Résultats et discussion : le nombre d'années d'expérience est un facteur qui influence à la fois le choix de protocole de contention dans le cas de diastèmes au maxillaire (p = 0.026) et à la mandibule (p = 0.004) mais aussi le choix du fil de contention employé (p = 0.0370). Aucune différence statistiquement significative n'a été trouvée pour les autres facteurs mentionnés. Conclusion : la contention collée canine – canine est la contention la plus employée à la mandibule par les orthodontistes libanais. Une association contention collée – contention amovible est la contention la plus employée au maxillaire. Ces pratiques sont en accord avec les protocoles de plusieurs pays. La contention amovible de choix est la gouttière thermoformée tandis que le fil de contention le plus employé est le fil de type twistflex. Le facteur influençant le choix des orthodontistes est leur nombre d'années d'expérience. Il serait utile de continuer cette étude tout en élargissant l'échantillon et ajoutant des questions qui permettront d'identifier d'autres facteurs jouant un rôle dans le choix de contention de chaque orthodontiste.
Quasi-geostrophic monopoles in a sheared zonal flow: Influence of the beta-effect and variable shear
Authors: Kravtsov Sergey , Reznik Gregory M.
Published: December 2022

This work builds on and continues a suite of earlier studies of the interaction between a monopole and a sheared zonal flow in the framework of a 1.5-layer quasi-geostrophic model. In Reznik and Kravtsov [Phys. Fluids 33, 116606 (2021); hereafter RK21], this problem was considered under an f-plane approximation for the case in which the dependence of the zonal velocity U¯(y) on latitude y was linear. Here, the conclusions stemming from that work are generalized for the case of a beta-plane and a variable shear of the background flow. Namely, numerical experiments with singular vortices using the algorithm of Kravtsov and Reznik [“Numerical solutions of the singular vortex problem,” Phys. Fluids 31, 066602 (2019); hereafter KR19] confirm the existence of the trapping latitude ytr, which attracts (repels) prograde (retrograde) vortices and clarifies the underlying mechanisms. Unlike in the case of a linear shear on an f-plane, the latitude ytr here does not necessarily coincide with the latitude at which the effective beta-parameter β¯=β−∂yyU¯+Rd−2U¯ vanishes (here, β denotes the derivative of the Coriolis parameter with respect to latitude and Rd is the Rossby radius of deformation). Another important difference is that in the presence of nonzero β≠0, a trapped prograde vortex exhibits a near-zonal westward drift with the zonal velocity close to the phase speed of long Rossby waves −βRd2 and the meridional velocity at least two orders of magnitude smaller than that. On the other hand, the meridional velocity of a retrograde vortex appears to be unrestricted; such a vortex can rapidly move in any direction, including the direction across the zonal current.
Turbulence characteristics and mixing properties of gravity currents over complex topography
Authors: Maggi Maria Rita , Negretti M. Eletta , Hopfinger Emil J. , Adduce Claudia
Published: December 2022

Understanding gravity currents developing on complex topography, which involve turbulence and mixing processes on a wide range of spatial and temporal scales, is of importance for estimating near ground fluxes in oceanic and atmospheric circulation. We present experimental results, based on high resolution velocity and density measurements, of constant upstream buoyancy supply gravity currents flowing from a horizontal boundary onto a tangent hyperbolic shaped slope. The mean flow, turbulence characteristics, and mixing properties, the latter expressed in terms of mixing lengths and eddy coefficients, are determined, highlighting their dependency on topography. These mean flow and mixing characteristics are compared with the field measurements in katabatic winds by Charrondière et al. [“Mean flow structure of katabatic winds and turbulent mixing properties,” J. Fluid Mech. 941, A11 (2022)], which are gravity flows that develop over sloping terrain due to radiative cooling at the surface. The results obtained show that the mean katabatic flow structure is substantially different from that of the upstream buoyancy supply gravity current. However interestingly, dimensionless mixing lengths and eddy coefficients compare well despite the difference in the mean flow structure and a two order of magnitude difference in the Reynolds number.