bluuebunny/crossref_metadata_2025_split huggingface dataset:
Breaking adsorption-energy scaling limitations of electrocatalytic nitrate reduction on intermetallic CuPd nanocubes by machine-learned insights
Authors: Gao Qiang , Pillai Hemanth Somarajan , Huang Yang , Liu Shikai , Mu Qingmin , Han Xue , Yan Zihao , Zhou Hua , He Qian , Xin Hongliang , Zhu Huiyuan 
Published: April 2022

AbstractThe electrochemical nitrate reduction reaction (NO3RR) to ammonia is an essential step toward restoring the globally disrupted nitrogen cycle. In search of highly efficient electrocatalysts, tailoring catalytic sites with ligand and strain effects in random alloys is a common approach but remains limited due to the ubiquitous energy-scaling relations. With interpretable machine learning, we unravel a mechanism of breaking adsorption-energy scaling relations through the site-specific Pauli repulsion interactions of the metal d-states with adsorbate frontier orbitals. The non-scaling behavior can be realized on (100)-type sites of ordered B2 intermetallics, in which the orbital overlap between the hollow *N and subsurface metal atoms is significant while the bridge-bidentate *NO3 is not directly affected. Among those intermetallics predicted, we synthesize monodisperse ordered B2 CuPd nanocubes that demonstrate high performance for NO3RR to ammonia with a Faradaic efficiency of 92.5% at −0.5 VRHE and a yield rate of 6.25 mol h−1 g−1 at −0.6 VRHE. This study provides machine-learned design rules besides the d-band center metrics, paving the path toward data-driven discovery of catalytic materials beyond linear scaling limitations.
Observation of fractional spin textures in a Heusler material
Authors: Jena Jagannath , Göbel Börge , Hirosawa Tomoki , Díaz Sebastián A. , Wolf Daniel , Hinokihara Taichi , Kumar Vivek , Mertig Ingrid , Felser Claudia , Lubk Axel , Loss Daniel , Parkin Stuart S. P. 
Published: April 2022

AbstractRecently a zoology of non-collinear chiral spin textures has been discovered, most of which, such as skyrmions and antiskyrmions, have integer topological charges. Here we report the experimental real-space observation of the formation and stability of fractional antiskyrmions and fractional elliptical skyrmions in a Heusler material. These fractional objects appear, over a wide range of temperature and magnetic field, at the edges of a sample, whose interior is occupied by an array of nano-objects with integer topological charges, in agreement with our simulations. We explore the evolution of these objects in the presence of magnetic fields and show their interconversion to objects with integer topological charges. This means the topological charge can be varied continuously. These fractional spin textures are not just another type of skyrmion, but are essentially a new state of matter that emerges and lives only at the boundary of a magnetic system. The coexistence of both integer and fractionally charged spin textures in the same material makes the Heusler family of compounds unique for the manipulation of the real-space topology of spin textures and thus an exciting platform for spintronic and magnonic applications.
Nonlinear wave evolution with data-driven breaking
Authors: Eeltink D. , Branger H. , Luneau C. , He Y. , Chabchoub A. , Kasparian J. , van den Bremer T. S. , Sapsis T. P. 
Published: April 2022

AbstractWave breaking is the main mechanism that dissipates energy input into ocean waves by wind and transferred across the spectrum by nonlinearity. It determines the properties of a sea state and plays a crucial role in ocean-atmosphere interaction, ocean pollution, and rogue waves. Owing to its turbulent nature, wave breaking remains too computationally demanding to solve using direct numerical simulations except in simple, short-duration circumstances. To overcome this challenge, we present a blended machine learning framework in which a physics-based nonlinear evolution model for deep-water, non-breaking waves and a recurrent neural network are combined to predict the evolution of breaking waves. We use wave tank measurements rather than simulations to provide training data and use a long short-term memory neural network to apply a finite-domain correction to the evolution model. Our blended machine learning framework gives excellent predictions of breaking and its effects on wave evolution, including for external data.
Type II porous ionic liquid based on metal-organic cages that enables l-tryptophan identification
Authors: Zhang Zhuxiu , Yang Baolin , Zhang Bingjie , Cui Mifen , Tang Jihai , Qiao Xu 
Published: April 2022

AbstractPorous liquids with chemical separation properties are quite well-studied in general, but there is only a handful of reports in the context of identification and separation of non-gaseous molecules. Herein, we report a Type II porous ionic liquid composed of coordination cages that exhibits exceptional selectivity towards l-tryptophan (l-Trp) over other aromatic amino acids. A previously known class of anionic organic–inorganic hybrid doughnut-like cage (HD) is dissolved in trihexyltetradecylphosphonium chloride (THTP_Cl). The resulting liquid, HD/THTP_Cl, is thereby composed of common components, facile to prepare, and exhibit room temperature fluidity. The permanent porosity is manifested by the high-pressure isotherm for CH4 and modeling studies. With evidence from time-dependent amino acid uptake, competitive extraction studies and molecular dynamic simulations, HD/THTP_Cl exhibit better selectivity towards l-Trp than other solid state sorbents, and we attribute it to not only the intrinsic porosity of HD but also the host-guest interactions between HD and l-Trp. Specifically, each HD unit is filled with nearly 5 l-Trp molecules, which is higher than the l-Trp occupation in the structure unit of other benchmark metal-organic frameworks.
High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds
Authors: Nascimento Gabriel M. , Ogoshi Elton , Fazzio Adalberto , Acosta Carlos Mera , Dalpian Gustavo M. 
Published: April 2022

AbstractThe development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow for materials design integrating an inverse design approach and a Bayesian inference optimization. We use the prediction of SS prototypes for spintronic applications as an illustrative example of the proposed workflow. The prediction process starts with the establishment of the design principles (the physical mechanism behind the target properties), that are used as filters for materials screening, and followed by density functional theory (DFT) calculations. Applying this process to the C2DB database, we identify and classify 358 2D materials according to SS type at the valence and/or conduction bands. The Bayesian optimization captures trends that are used for the rationalized design of 2D materials with the ideal conditions of band gap and SS for potential spintronics applications. Our workflow can be applied to any other material property.
Novel prognostic biomarkers, METTL14 and YTHDF2, associated with RNA methylation in Ewing’s sarcoma
Authors: Jiang Jie , Fan Qie , Qu Haishun , Liu Chong , Liang Tuo , Chen Liyi , Huang Shengsheng , Sun Xuhua , Chen Jiarui , Chen Tianyou , Li Hao , Yao Yuanlin , Zhan Xinli 
Published: April 2022

AbstractEwing’s sarcoma has a poor prognosis and high metastasis rate; thus, it is critical to explore prognostic biomarkers of m6A-related genes. Two datasets were downloaded from the Gene Expression Omnibus database, m6A-related genes were extracted, and prognostic models were constructed using the least absolute shrinkage and selection operator and multivariate COX regression analyses. Immune cell composition and drug sensitivity analyses were performed, and our analysis was validated using laboratory methods of immunohistochemical specific staining and qRT-PCR. Ewing’s sarcoma prognostic model demonstrated that the survival rate of cases in the high-risk group was much lower than that of the low-risk group. Naïve B cells, macrophages M0, macrophages M1, and resting mast cells are closely associated with Ewing’s sarcoma. METTL14 and YTHDF2 are strongly associated with multiple drug sensitivity. Immunohistochemical specific staining revealed higher expression of both METTL14 and YTHDF2 in Ewing’s sarcoma than in the paraneoplastic tissues. The results of qRT-PCR showed that METTL14 expression was significantly higher in both ES cell lines than in the control cell line. The prognostic model constructed using m6A-related genes METTL14 and TYHDF2, can be a potential prognostic biomarker for Ewing’s sarcoma, with the survival rate of cases in the high-risk group being much lower than that of the low-risk group.
Mitogenome-wise codon usage pattern from comparative analysis of the first mitogenome of Blepharipa sp. (Muga uzifly) with other Oestroid flies
Authors: Kabiraj Debajyoti , Chetia Hasnahana , Nath Adhiraj , Sharma Pragya , Mosahari Ponnala Vimal , Singh Deepika , Dutta Palash , Neog Kartik , Bora Utpal 
Published: April 2022

AbstractUziflies (Family: Tachinidae) are dipteran endoparasites of sericigenous insects which cause major economic loss in the silk industry globally. Here, we are presenting the first full mitogenome ofBlepharipasp. (Acc: KY644698, 15,080 bp, A + T = 78.41%), a dipteran parasitoid of Muga silkworm (Antheraea assamensis) found in the Indian states of Assam and Meghalaya. This study has confirmed thatBlepharipasp. mitogenome gene content and arrangement is similar to other Tachinidae and Sarcophagidae flies of Oestroidea superfamily, typical of ancestral Diptera. Although, Calliphoridae and Oestridae flies have undergone tRNA translocation and insertion, forming unique intergenic spacers (IGS) and overlapping regions (OL) and a few of them (IGS, OL) have been conserved across Oestroidea flies. The Tachinidae mitogenomes exhibit more AT content and AT biased codons in their protein-coding genes (PCGs) than the Oestroidea counterpart. About 92.07% of all (3722) codons in PCGs of this new species have A/T in their 3rd codon position. The high proportion of AT and repeats in the control region (CR) affects sequence coverage, resulting in a short CR (Blepharipasp.: 168 bp) and a smaller tachinid mitogenome. Our research unveils those genes with a high AT content had a reduced effective number of codons, leading to high codon usage bias. The neutrality test shows that natural selection has a stronger influence on codon usage bias than directed mutational pressure. This study also reveals that longer PCGs (e.g.,nad5,cox1) have a higher codon usage bias than shorter PCGs (e.g.,atp8,nad4l). The divergence rates increase nonlinearly as AT content at the 3rd codon position increases and higher rate of synonymous divergence than nonsynonymous divergence causes strong purifying selection. The phylogenetic analysis explains thatBlepharipasp. is well suited in the family of insectivorous tachinid maggots. It's possible that biased codon usage in the Tachinidae family reduces the effective number of codons, and purifying selection retains the core functions in their mitogenome, which could help with efficient metabolism in their endo-parasitic life style and survival strategy.
The regulatory role of γ-aminobutyric acid in chickpea plants depends on drought tolerance and water scarcity level
Authors: Seifikalhor Maryam , Niknam Vahid , Aliniaeifard Sasan , Didaran Fardad , Tsaniklidis Georgios , Fanourakis Dimitrios , Teymoorzadeh Mahsa , Mousavi Seyed Hasan , Bosacchi Massimo , Li Tao 
Published: April 2022

Abstractγ-Aminobutyric acid (GABA) is a non-protein amino acid with multifunctional roles in dynamic plant responses. To determine the effects of exogenous GABA application (0, 25 and 50 µM) on drought response, two chickpea cultivars with contrasting tolerance to water deficit were examined. Plants were exposed to four irrigation levels (irrigation to 100, 60, 40 and 20% field capacity). Water deficit decreased growth, chlorophyll content, and photosynthetic efficiency. It increased electrolyte leakage and lipid peroxidation owing to both higher ROS accumulation and lower antioxidant enzyme activity. These negative effects of water deficit and the alleviating role of GABA application were more prominent in the sensitive, as compared to the tolerant cultivar. Water deficit also increased proline and GABA contents more in the tolerant cultivar, whereas their content was more enhanced by GABA application in the sensitive one. This may confer an additional level of regulation that results in better alleviation of drought damage in tolerant chickpea cultivars. In conclusion, the stimulatory effect of GABA on growth and physiological modulation depends on both the water stress severity and the cultivar sensitivity to it, implying a probable unknown GABA-related mechanism established by tolerant chickpea cultivars; a lost or not gained mechanism in susceptible ones.
Qualitative analysis of hotspots and intrusive memories after viewing an aversive film highlights their sensory and spatial features
Authors: Singh Laura , Garate Brianna , Hoppe Johanna M. , Holmes Emily A. 
Published: April 2022

AbstractIntrusive memories of trauma are recurrent distressing sensory-perceptual impressions of the traumatic event that enter consciousness spontaneously and unwanted. They often contain the worst moment/s (‘hotspots’) of the trauma memory and have primarily been studied in clinical populations after real trauma. Intrusive memories can also be studied using analogue trauma as an ‘experimental psychology model’. Little is known about the features of analogue trauma hotspots. Here we report an ancillary analysis of data from a randomized controlled trial. Seventy non-clinical participants viewed a trauma film containing COVID-19 related footage. Features of hotspots/intrusive memories of the film were explored using linguistic analysis and qualitative content coding. Participants reported on average five hotspots (M = 9.5 words/hotspot). Akin to hotspots soon after real trauma, analogue hotspots/intrusions primarily contained words related to space. Most contained sensory features, yet few cognitions and emotions. Results indicate that features of analogue trauma hotspots mirror those of hotspots soon after real trauma, speaking to the clinical validity of this ‘experimental psychology model’.ClinicalTrials.gov ID: NCT04608097, registered on 29/10/2020.
Controlled synthesis of graphene oxide/silica hybrid nanocomposites for removal of aromatic pollutants in water
Authors: Abdelkhalek Amr , El-Latif Mona Abd , Ibrahim Hesham , Hamad Hesham , Showman Marwa 
Published: April 2022

AbstractThe remarkable characteristics of graphene make it a model candidate for boosting the effectiveness of nano-adsorbents with high potential owing to its large surface area, π–π interaction, and accessible functional groups that interact with an adsorbate. However, the stacking of graphene reduces its influence adsorption characteristics and also its practical application. On the other hand, the widespread use of aromatic compounds in the industry has aggravated the contamination of the water environment, and how to effectively remove them has become a research hotspot. Herein, we develop the functionalization of silica nanoparticles on graphene oxide nanosheet (FGS) by a facile, cheap, and efficient synthesis protocol for adsorption of Trypan Blue (TB) and Bisphenol A (BPA). It was demonstrated that chemical activation with KOH at high autoclaving temperature successfully transformed rice husk ash (RHA) into FGS. The graphene oxide layered interlamination was kept open by using SiO2 to expose the interlayers' strong adsorption sites. XRD, EDX, FTIR, Raman spectroscopy, SEM, HR-TEM, and BET surface area are used to investigate the chemical composition, structure, morphology, and textural nature of the as-produced FGS hybrid nanocomposite. The various oxygen-containing functional groups of the hybrid nanocomposites resulted in a significantly increased adsorption capacity, according to experimental findings. In addition, FGS2, the best composite, has a specific surface area of 1768 m2g−1. Based on Langmuir isotherms, the maximal TB dye and BPA removal capacity attained after 30 min were 455 and 500 mg/g, respectively. The Langmuir isotherm model, a pseudo-second-order kinetic model, and an intraparticle diffusion model have all been used to provide mechanistic insights into the adsorption process. This suggests that BPA and TB adsorption on FGS2 is mostly chemically regulated monolayer adsorption. Due to its unique sp2-hybridized single-atom-layer structure, the exposed graphene oxide nanosheets' extremely hydrophobic effect, hydrogen bonding, and strong—electron donor–acceptor interaction contributed to their improved adsorption of BPA and TB. According to adsorption thermodynamics, FGS2 adsorption of TB and BPA is a spontaneous exothermic reaction that is aided by lowering the temperature. For adsorption-based wastewater cleanup, the produced nanocomposites with a regulated amount of carbon and silica in the form of graphene oxide and silica can be used. These findings suggest that functionalized GO/SiO2 hybrid nanocomposites could be a viable sorbent for the efficient and cost-effective removal of aromatic chemicals from wastewater.
Fruit economic characteristics and yields of 40 superior Camellia oleifera Abel plants in the low-hot valley area of Guizhou Province, China
Authors: Yang Lu , Gao Chao , Xie Jiajun , Qiu Jie , Deng Quanen , Zhou Yunchao , Liao Desheng , Deng Chaoyi 
Published: April 2022

AbstractIn this study, we assessed 26 economic characteristics and yields of the mature fruit of 40 superior Camellia oleifera Abel plants grown at the C. oleifera germplasm resource nursery in the low-hot valley area of Southwest Zuizhou, China, using principal component analysis (PCA). Correlations among the characteristics and the variability of the plants in these characteristics were also analyzed. Out of the 26 characteristics, 16 primary economic characteristics were selected for comprehensive assessment, based on the results of which the plants were ordered to obtain excellent C. oleifera germplasms. The data were subjected to PCA, and the 16 characteristics were integrated into 6 independent comprehensive indices, which included PV1 (single-fruit weight), PV2 (pericarp thickness), PV3 (seed rate), PV4 (total unsaturated fatty acids), PV5 (iodine value) and PV6 (dry seed rate). Then, the sum of the products of the contribution rates of the components and components scores was taken as the comprehensive score of each superior plant. In C. oleifera grown in the low-hot valley area, the oil yield exhibited very significant positive correlations with the dry seed rate and kernel rate but a very significant negative correlation with the 100-seed weight. The dry seed rate exhibited very significant negative correlations with the fruit diameter and fresh seed rate. Among the 26 characteristics, the variations of the acid value, peroxide value, number of fertile seeds, 100-seed weight and single-fruit weight were great; those of the fruit diameter, fruit height, kernel yield, oleic acid and total unsaturated fatty acid were small, showing strong genetic stability. According to the obtained comprehensive scores, the top 10 plants were ordered as follows: CY-6 > CY-13 > CY-31 > CY-11 > CY-16 > CY-22 > CY-28 > CY-23 > CY-24 > CY-29. This result was basically consistent with the ranking result according to the average yield per unit crown width within five years. In the low-hot valley area of Guizhou, C. oleifera exhibits excellent performance in single-fruit weight, total unsaturated fatty acids and kernel rate, 6 characteristics, i.e., acid value, peroxide value, single-fruit weight, the number of fertile seeds, 100-seed weight and α-linolenic acid possess high breeding potentials.
GC–MS and LC-TOF–MS profiles, toxicity, and macrophage-dependent in vitro anti-osteoporosis activity of Prunus africana (Hook f.) Kalkman Bark
Authors: Komakech Richard , Shim Ki-Shuk , Yim Nam-Hui , Song Jun Ho , Yang Sungyu , Choi Goya , Lee Jun , Kim Yong-goo , Omujal Francis , Okello Denis , Agwaya Moses Solomon , Kyeyune Grace Nambatya , Kan Hyemin , Hwang Kyu-Seok , Matsabisa Motlalepula Gilbert , Kang Youngmin 
Published: April 2022

AbstractOsteoporosis affects millions of people worldwide. As such, this study assessed the macrophage-dependent in vitro anti-osteoporosis, phytochemical profile and hepatotoxicity effects in zebrafish larvae of the stem bark extracts of P. africana. Mouse bone marrow macrophages (BMM) cells were plated in 96-well plates and treated with P. africana methanolic bark extracts at concentrations of 0, 6.25, 12.5, 25, and 50 µg/ml for 24 h. The osteoclast tartrate-resistant acid phosphatase (TRAP) activity and cell viability were measured. Lipopolysaccharides (LPS) induced Nitrite (NO) and interleukin-6 (IL-6) production inhibitory effects of P. africana bark extracts (Methanolic, 150 µg/ml) and β-sitosterol (100 µM) were conducted using RAW 264.7 cells. Additionally, inhibition of IL-1β secretion and TRAP activity were determined for chlorogenic acid, catechin, naringenin and β-sitosterol. For toxicity study, zebrafish larvae were exposed to different concentrations of 25, 50, 100, and 200 µg/ml P. africana methanolic, ethanolic and water bark extracts. Dimethyl sulfoxide (0.05%) was used as a negative control and tamoxifen (5 µM) and dexamethasone (40 µM or 80 µM) were positive controls. The methanolic P. africana extracts significantly inhibited (p < 0.001) TRAP activity at all concentrations and at 12.5 and 25 µg/ml, the extract exhibited significant (p < 0.05) BMM cell viability. NO production was significantly inhibited (all p < 0.0001) by the sample. IL-6 secretion was significantly inhibited by P. africana methanolic extract (p < 0.0001) and β-sitosterol (p < 0.0001) and further, chlorogenic acid and naringenin remarkably inhibited IL-1β production. The P. africana methanolic extract significantly inhibited RANKL-induced TRAP activity. The phytochemical study of P. africana stem bark revealed a number of chemical compounds with anti-osteoporosis activity. There was no observed hepatocyte apoptosis in the liver of zebrafish larvae. In conclusion, the stem bark of P. africana is non-toxic to the liver and its inhibition of TRAP activity makes it an important source for future anti-osteoporosis drug development.
RNF43 R117fs mutant positively regulates Wnt/β-catenin signaling by failing to internalize FZD expressed on the cell surface
Authors: Cho A-Ri , Sul Hee Jung , Kim Yoo Jin , Kim Bohyun , Zang Dae Young 
Published: April 2022

AbstractRING finger protein 43 (RNF43) encodes the transmembrane E3 ubiquitin ligase, which targets the Wnt receptor Frizzled (FZD). RNF43 mutations have been discovered in various human cancers including colon, pancreatic, stomach, ovarian, and liver cancers. Functional studies on RNF43 missense mutations have shown that they negatively regulate Wnt signaling; however, there are few functional studies on RNF43 frameshift mutations. In this study, we showed that R117fs and P441fs mutants enhanced Wnt/β-catenin signaling, whereas Q409fs and G659fs mutants retained the ability to suppress Wnt/β-catenin signaling. Specifically, R117fs was unable to ubiquitinate FZD5 due to lack of the RING domain, although it was able to interact with FZD5. Immunofluorescence showed that R117fs failed to internalize FZD5 expressed on the cell surface. We also showed that LGK974, a potent Wnt inhibitor, decreased the Wnt/β-catenin activity by R117fs and P441fs mutations. Together, these results demonstrate that RNF43 frameshift mutations retain normal functionality; thus, targeted anti-cancer therapy can be developed according to the mutation type of RNF43.