bluuebunny/crossref_metadata_2025 huggingface dataset:
Symmetry-breaking host–guest assembly in a hydrogen-bonded supramolecular system
Authors: Horiuchi Shinnosuke , Yamaguchi Takumi , Tessarolo Jacopo , Tanaka Hirotaka , Sakuda Eri , Arikawa Yasuhiro , Meggers Eric , Clever Guido H. , Umakoshi Keisuke
Published: January 2023

Bio-inspired self-assembly is invaluable to create well-defined giant structures from small molecular units. Owing to a large entropy loss in the self-assembly process, highly symmetric structures are typically obtained as thermodynamic products while formation of low symmetric assemblies is still challenging. In this study, we report the symmetry-breaking self-assembly of a defined C1-symmetric supramolecular structure from an Oh-symmetric hydrogen-bonded resorcin[4]arene capsule and C2-symmetric cationic bis-cyclometalated Ir complexes, carrying sterically demanding tertiary butyl (tBu) groups, on the basis of synergistic effects of weak binding forces. The flexible capsule framework shows a large structural change upon guest binding to form a distorted resorcin[4]arene hexameric capsule, providing an asymmetric cavity. Location of the chiral guest inside the anisotropic environment leads to modulation of its Electric Dipole (ED) and Magnetic Dipole (MD) transition moments in the excited state, causing an increased emission quantum yield, longer emission lifetime, and enhancement of the dissymmetry factor (glum) in the circularly polarized luminescence.
Machine learning-based discovery of vibrationally stable materials
Authors: Tawfik Sherif Abdulkader , Rashid Mahad , Gupta Sunil , Russo Salvy P. , Walsh Tiffany R. , Venkatesh Svetha
Published: January 2023

The identification of the ground state phases of a chemical space in the convex hull analysis is a key determinant of the synthesizability of materials. Online material databases have been instrumental in exploring one aspect of the synthesizability of many materials, namely thermodynamic stability. However, the vibrational stability, which is another aspect of synthesizability, of new materials is not known. Applying first principles approaches to calculate the vibrational spectra of materials in online material databases is computationally intractable. Here, a dataset of vibrational stability for ~3100 materials is used to train a machine learning classifier that can accurately distinguish between vibrationally stable and unstable materials. This classifier has the potential to be further developed as an essential filtering tool for online material databases that can inform the material science community of the vibrational stability or instability of the materials queried in convex hulls.
An atlas of substrate specificities for the human serine/threonine kinome
Authors: Johnson Jared L. , Yaron Tomer M. , Huntsman Emily M. , Kerelsky Alexander , Song Junho , Regev Amit , Lin Ting-Yu , Liberatore Katarina , Cizin Daniel M. , Cohen Benjamin M. , Vasan Neil , Ma Yilun , Krismer Konstantin , Robles Jaylissa Torres , van de Kooij Bert , van Vlimmeren Anne E. , Andrée-Busch Nicole , Käufer Norbert F. , Dorovkov Maxim V. , Ryazanov Alexey G. , Takagi Yuichiro , Kastenhuber Edward R. , Goncalves Marcus D. , Hopkins Benjamin D. , Elemento Olivier , Taatjes Dylan J. , Maucuer Alexandre , Yamashita Akio , Degterev Alexei , Uduman Mohamed , Lu Jingyi , Landry Sean D. , Zhang Bin , Cossentino Ian , Linding Rune , Blenis John , Hornbeck Peter V. , Turk Benjamin E. , Yaffe Michael B. , Cantley Lewis C.
Published: January 2023

Protein phosphorylation is one of the most widespread post-translational modifications in biology1,2. With advances in mass-spectrometry-based phosphoproteomics, 90,000 sites of serine and threonine phosphorylation have so far been identified, and several thousand have been associated with human diseases and biological processes3,4. For the vast majority of phosphorylation events, it is not yet known which of the more than 300 protein serine/threonine (Ser/Thr) kinases encoded in the human genome are responsible3. Here we used synthetic peptide libraries to profile the substrate sequence specificity of 303 Ser/Thr kinases, comprising more than 84% of those predicted to be active in humans. Viewed in its entirety, the substrate specificity of the kinome was substantially more diverse than expected and was driven extensively by negative selectivity. We used our kinome-wide dataset to computationally annotate and identify the kinases capable of phosphorylating every reported phosphorylation site in the human Ser/Thr phosphoproteome. For the small minority of phosphosites for which the putative protein kinases involved have been previously reported, our predictions were in excellent agreement. When this approach was applied to examine the signalling response of tissues and cell lines to hormones, growth factors, targeted inhibitors and environmental or genetic perturbations, it revealed unexpected insights into pathway complexity and compensation. Overall, these studies reveal the intrinsic substrate specificity of the human Ser/Thr kinome, illuminate cellular signalling responses and provide a resource to link phosphorylation events to biological pathways.
Dataset on child vaccination in Brazil from 1996 to 2021
Authors: Boccolini Patricia de Moraes Mello , Boccolini Cristiano Siqueira , de Almeida Relvas-Brandt Laís , Alves Ronaldo Fernandes Santos
Published: January 2023

We present a machine-readable and open-access dataset on vaccination results among children under five years old in Brazil from 1996 to 2021. This dataset is interoperable with epidemiological data from the VAX*SIM project and reusable by the research community worldwide for other purposes, such as monitoring vaccination coverage and studying its determinants and impacts on child morbidity and mortality. The dataset gathers official and public information from the Brazilian National Immunisation Program, the Institute of Geography and Statistics, the Institute for Applied Economic Research, and the Ministry of Health. It includes 2,442,863 observations and 35 attributes aggregated by years, policy-relevant geographic units (country, macroregions, states, municipalities, and capitals), and age groups on 1,344,480,329 doses of 28 vaccines aimed to prevent 15 diseases, estimates of their target-population coverage, indicators of the vaccination coverage’s homogeneity, dropout rates, and spatial, demographic, and socioeconomic data. We automated all data processing and curation in the free and open software R. The codes can be audited, replicated, and reused to produce alternative analyses.
Metabolomics-based study of potential biomarkers of sepsis
Authors: Li Yang , Wang Chenglin , Chen Muhu
Published: January 2023

The purpose of our study was to explore potential characteristic biomarkers in patients with sepsis. Peripheral blood specimens from sepsis patients and normal human volunteers were processed by liquid chromatography-mass spectrometry-based analysis. Outlier data were excluded by principal component analysis and orthogonal partial least squares-discriminant analysis using the metabolomics R software package metaX and MetaboAnalyst 5.0 (https://www.metaboanalyst.ca/home.xhtml) online analysis software, and differential metabolite counts were identified by using volcano and heatmaps. The obtained differential metabolites were combined with KEGG (Kyoto Gene and Kyoto Encyclopedia) analysis to screen out potential core differential metabolites, and ROC curves were drawn to analyze the changes in serum metabolites in sepsis patients and to explore the potential value of the metabolites in the diagnosis of sepsis patients. By metabolomic analysis, nine differential metabolites were screened for their significance in guiding the diagnosis and differential diagnosis of sepsis namely: 3-phenyl lactic acid, N-phenylacetylglutamine, phenylethylamine, traumatin, xanthine, methyl jasmonate, indole, l-tryptophan and 1107116. In this study, nine metabolites were finally screened based on metabolomic analysis and used as potential characteristic biomarkers for the diagnosis of sepsis.
Reproducibility of cerebellar involvement as quantified by consensus structural MRI biomarkers in advanced essential tremor
Authors: Wang Qing , Aljassar Meshal , Bhagwat Nikhil , Zeighami Yashar , Evans Alan C. , Dagher Alain , Pike G. Bruce , Sadikot Abbas F. , Poline Jean-Baptiste
Published: January 2023

Essential tremor (ET) is the most prevalent movement disorder with poorly understood etiology. Some neuroimaging studies report cerebellar involvement whereas others do not. This discrepancy may stem from underpowered studies, differences in statistical modeling or variation in magnetic resonance imaging (MRI) acquisition and processing. To resolve this, we investigated the cerebellar structural differences using a local advanced ET dataset augmented by matched controls from PPMI and ADNI. We tested the hypothesis of cerebellar involvement using three neuroimaging biomarkers: VBM, gray/white matter volumetry and lobular volumetry. Furthermore, we assessed the impacts of statistical models and segmentation pipelines on results. Results indicate that the detected cerebellar structural changes vary with methodology. Significant reduction of right cerebellar gray matter and increase of the left cerebellar white matter were the only two biomarkers consistently identified by multiple methods. Results also show substantial volumetric overestimation from SUIT-based segmentation—partially explaining previous literature discrepancies. This study suggests that current estimation of cerebellar involvement in ET may be overemphasized in MRI studies and highlights the importance of methods sensitivity analysis on results interpretation. ET datasets with large sample size and replication studies are required to improve our understanding of regional specificity of cerebellum involvement in ET.

Protocol registration

The stage 1 protocol for this Registered Report was accepted in principle on 21 March 2022. The protocol, as accepted by the journal, can be found at: https://doi.org/10.6084/m9.figshare.19697776.
Cardiovascular risk factors in diabetic patients with and without metabolic syndrome: a study based on the Rafsanjan cohort study
Authors: Bazmandegan Gholamreza , Abbasifard Mitra , Nadimi Ali Esmaeili , Alinejad Hasan , Kamiab Zahra
Published: January 2023

Cardiovascular disease (CVD) is the leading cause of death and disability in people with diabetes mellitus (DM), since finding the correlation between DM and CVD risk factors can be effective in preventing the incidence of morbidity and mortality in patients. This study aimed to determine the prevalence of cardiovascular risk factors in people with and without metabolic syndrome (MtS) in DM. This cross-sectional study was part of the Rafsanjan Cohort Study as part of the comprehensive Persian (Prospective Epidemiological Research Studies in IRAN) on 35–70-year old adults with and without MtS in DM. Indicators of CVD risk factors, including gender, age, blood pressure, dyslipidemia, smoking, alcohol consumption, fasting blood sugar, creatinine, blood urea, waist circumference, body mass index, family history, physical inactivity, and fruit and vegetable consumption, were collected in the Persian Cohort Questionnaire. The data was analyzed by SPSS software version 22. The prevalence of MtS in 1933 participants was estimated to be 80% (95% confidence interval 78.1–81.8%). In the logistic regression model, smoking, alcohol consumption, and triglycerides were identified as the factors associated with MtS. Our results show that, based on our study, the prevalence of cardiovascular risk factors in DM was high. The suggested solutions in this field are to reduce smoking and alcohol consumption, as well as to control hypertension, hyperlipidemia, and being overweight.
Development and psychometric evaluation of public stigma of stroke scale (PSSS)
Authors: Wan Meijuan , Tan Yibing , Huang Yimin , Zhang Qishan , Qin Fengyin , Sun Xinglan , Wang Fen , Wang Jia , Zhang Xiaopei
Published: January 2023

Stroke patients suffer from public stigma because strokes cause visible disability and heavy social burden. However, existing tools measuring stroke-related stigma do not consider public stigma. The aim of this study was to develop and evaluate a public stigma of stroke scale (PSSS). This cross-sectional study recruited 730 participants, aged above 18 years, with no diagnosis of stroke before. Scale items were generated after reviewing relevant literature and conducting interviews. An expert panel evaluated the validity and reliability of a preliminary scale. Exploratory factor analysis (EFA) and confirmatory factor analysis (CFA), bifactor CFA (B-CFA), Exploratory structural equation modelling (ESEM), bifactor-ESEM (B-ESEM) were performed to extract factors and evaluate fit on the factor structures. The Omega coefficient was 0.93, and the test–retest reliability coefficient was 0.721. The EFA extracted four factors: inherent ideology, aesthetic feelings, avoidance behaviour, and policy attitudes. These explained 61.57% of the total variance in the data. The four-factor model was confirmed by B-CFA, and met the fitness criteria. The PSSS yields satisfactory psychometric properties and can be used to assess stroke-related public stigma.
Comprehensive study upon physicochemical properties of bio-ZnO NCs
Authors: Król-Górniak Anna , Railean Viorica , Pomastowski Paweł , Płociński Tomasz , Gloc Michał , Dobrucka Renata , Kurzydłowski Krzysztof Jan , Buszewski Bogusław
Published: January 2023

In this study, for the first time, the comparison of commercially available chemical ZnO NCs and bio-ZnO NCs produced extracellularly by two different probiotic isolates (Latilactobacillus curvatusMEVP1 [OM736187] andLimosilactobacillus fermentum MEVP2 [OM736188]) were performed. All types of ZnO formulations were characterized by comprehensive interdisciplinary approach including various instrumental techniques in order to obtain nanocomposites with suitable properties for further applications, i.e. biomedical. Based on the X- ray diffraction analysis results, all tested nanoparticles exhibited the wurtzite structure with an average crystalline size distribution of 21.1 nm (CHEM_ZnO NCs), 13.2 nm (1C_ZnO NCs) and 12.9 nm (4a_ZnO NCs). The microscopy approach with use of broad range of detectors (SE, BF, HAADF) revealed the core–shell structure of bio-ZnO NCs, compared to the chemical one. The nanoparticles core of 1C and 4a_ZnO NCs are coated by the specific organic deposit coming from the metabolites produced by two probiotic strains,L. fermentumandL. curvatus. Vibrational infrared spectroscopy, photoluminescence (PL) and mass spectrometry (LDI-TOF-MS) have been used to monitor the ZnO NCs surface chemistry and allowed for better description of bio-NCs organic coating composition (amino acids residues). The characterized ZnO formulations were then assessed for their photocatalytic properties against methylene blue (MB). Both types of bio-ZnO NCs exhibited good photocatalytic activity, however, the effect of CHEM_ZnO NCs was more potent than bio-ZnO NCs. Finally, the colloidal stability of the tested nanoparticles were investigated based on the zeta potential (ZP) and hydrodynamic diameter measurements in dependence of the nanocomposites concentration and investigation time. During the biosynthesis of nano-ZnO, the increment of pH from 5.7 to around 8 were observed which suggested possible contribution of zinc aquacomplexes and carboxyl-rich compounds resulted in conversion of zinc tetrahydroxy ion complex to ZnO NCs. Overall results in present study suggest that used accessible source such us probiotic strains,L. fermentumandL. curvatus, for extracellular bio-ZnO NCs synthesis are of high interest. What is important, no significant differences between organic deposit (e.g. metabolites) produced by tested strains were noticed—both of them allowed to form the nanoparticles with natural origin coating. In comparison to chemical ZnO NCs, those synthetized via microbiological route are promising material with further biological potential once have shown high stability during 7 days.
Hybrid mesh for magnetotelluric forward modeling based on the finite element method
Authors: Yu Nian , Wu Xialan , Liu Xinyu , Li Ruiheng , Zhang Hongye , Gao Lei
Published: January 2023

Unstructured tetrahedral grids have been applied in magnetotelluric (MT) forward modeling using the finite element (FE) method because of their adaptability to complex anomalies. However, high-quality results require an extreme refinement of the near-surface area, which leads to excessive meshes and an increased degree of freedom (DoF) of the governing equation of the finite element system. To reduce the computational cost, we have developed a hybrid mesh based on triangular prisms and tetrahedrons. The required elements in the near-surface area are reduced because the quality of the triangular prism is not limited by the element aspect ratio. The deep area is discretized by tetrahedral elements to ensure the flexibility of the unstructured grids. The superiority of this hybrid mesh has been tested on a layered model, the DTM1 model and terrain relief models. The results show that the modeling efficiency has been improved, especially for high-frequency data. The accuracy of the modeling using the hybrid mesh is significantly higher than that of the tetrahedral mesh with a similar DoF. Usage of the hybrid mesh can be easily adapted to complex geoelectric models with strong terrain fluctuations, which requires less computational cost than using conventional unstructured elements.
Role of epigenetics in the etiology of hypospadias through penile foreskin DNA methylation alterations
Authors: Kaefer Martin , Rink Richard , Misseri Rosalia , Winchester Paul , Proctor Cathy , Ben Maamar Millissia , Beck Daniel , Nilsson Eric , Skinner Michael K.
Published: January 2023

Abnormal penile foreskin development in hypospadias is the most frequent genital malformation in male children, which has increased dramatically in recent decades. A number of environmental factors have been shown to be associated with hypospadias development. The current study investigated the role of epigenetics in the etiology of hypospadias and compared mild (distal), moderate (mid shaft), and severe (proximal) hypospadias. Penile foreskin samples were collected from hypospadias and non-hypospadias individuals to identify alterations in DNA methylation associated with hypospadias. Dramatic numbers of differential DNA methylation regions (DMRs) were observed in the mild hypospadias, with reduced numbers in moderate and low numbers in severe hypospadias. Atresia (cell loss) of the principal foreskin fibroblast is suspected to be a component of the disease etiology. A genome-wide (> 95%) epigenetic analysis was used and the genomic features of the DMRs identified. The DMR associated genes identified a number of novel hypospadias associated genes and pathways, as well as genes and networks known to be involved in hypospadias etiology. Observations demonstrate altered DNA methylation sites in penile foreskin is a component of hypospadias etiology. In addition, a potential role of environmental epigenetics and epigenetic inheritance in hypospadias disease etiology is suggested.
Inhibition of the TRIM24 bromodomain reactivates latent HIV-1
Authors: Horvath Riley M. , Brumme Zabrina L. , Sadowski Ivan
Published: January 2023

Expression of the HIV-1 genome by RNA Polymerase II is regulated at multiple steps, as are most cellular genes, including recruitment of general transcription factors and control of transcriptional elongation from the core promoter. We recently discovered that tripartite motif protein TRIM24 is recruited to the HIV-1 Long Terminal Repeat (LTR) by interaction with TFII-I and causes transcriptional elongation by stimulating association of PTEF-b/ CDK9. Because TRIM24 is required for stimulation of transcription from the HIV-1 LTR, we were surprised to find that IACS-9571, a specific inhibitor of the TRIM24 C-terminal bromodomain, induces HIV-1 provirus expression in otherwise untreated cells. IACS-9571 reactivates HIV-1 in T cell lines bearing multiple different provirus models of HIV-1 latency. Additionally, treatment with this TRIM24 bromodomain inhibitor encourages productive HIV-1 expression in newly infected cells and inhibits formation of immediate latent transcriptionally repressed provirus. IACS-9571 synergizes with PMA, ionomycin, TNF-α and PEP005 to activate HIV-1 expression. Furthermore, co-treatment of CD4 + T cells from individuals with HIV-1 on antiretroviral therapy (ART) with PEP005 and IACS-9571 caused robust provirus expression. Notably, IACS-9571 did not cause global activation of T cells; rather, it inhibited induction of IL2 and CD69 expression in human PBMCs and Jurkat T cells treated with PEP005 or PMA. These observations indicate the TRIM24 bromodomain inhibitor IACS-9571 represents a novel HIV-1 latency reversing agent (LRA), and unlike other compounds with this activity, causes partial suppression of T cell activation while inducing expression of latent provirus.
Effects of periodontal pathogen-induced intestinal dysbiosis on transplant immunity in an allogenic skin graft model
Authors: Mei Takanori , Noguchi Hiroshi , Kuraji Ryutaro , Kubo Shinsuke , Sato Yu , Kaku Keizo , Okabe Yasuhiro , Onishi Hideya , Nakamura Masafumi
Published: January 2023

Periodontal disease can induce dysbiosis, a compositional and functional alteration in the microbiota. Dysbiosis induced by periodontal disease is known to cause systemic inflammation and may affect transplant immunity. Here, we examined the effects of periodontal disease-related intestinal dysbiosis on transplant immunity using a mouse model of allogenic skin graft in which the mice were orally administered the periodontal pathogen Porphyromonas gingivalis (Pg). For 6 weeks, the Pg group orally received Pg while the control group orally received phosphate-buffered saline solution. After that, both groups received allogenic skin grafts. 16 s rRNA analysis of feces revealed that oral administration of Pg significantly increased three short chain fatty acids (SCFAs) producing genera. SCFA (acetate and propionate) levels were significantly higher in the Pg group (p = 0.040 and p = 0.005). The ratio of regulatory T cells, which are positively correlated with SCFAs, to total CD4+ T cells in the peripheral blood and spleen was significantly greater (p = 0.002 and p < 0.001) in the Pg group by flowcytometry. Finally, oral administration of Pg significantly prolonged skin graft survival (p < 0.001) and reduced pathological inflammation in transplanted skin grafts. In conclusion, periodontal pathogen-induced intestinal dysbiosis may affect transplant immunity through increased levels of SCFAs and regulatory T cells. (198 words).
ZNF185 prevents stress fiber formation through the inhibition of RhoA in endothelial cells
Authors: Suzuki Soichiro , Ando Fumiaki , Kitagawa Sae , Hara Yu , Fujiki Tamami , Mandai Shintaro , Susa Koichiro , Mori Takayasu , Sohara Eisei , Rai Tatemitsu , Uchida Shinichi
Published: January 2023

Signaling through cAMP/protein kinase A (PKA) promotes endothelial barrier function to prevent plasma leakage induced by inflammatory mediators. The discovery of PKA substrates in endothelial cells increases our understanding of the molecular mechanisms involved in vessel maturation. In this study, we evaluate a cAMP inducer, forskolin, and a phospho-PKA substrate antibody to identify ZNF185 as a PKA substrate. ZNF185 interacts with PKA and colocalizes with F-actin in endothelial cells. Both ZNF185 and F-actin accumulate in the plasma membrane region in response to forskolin to stabilize the cortical actin structure. By contrast, ZNF185 knockdown disrupts actin filaments and promotes stress fiber formation without inflammatory mediators. Constitutive activation of RhoA is induced by ZNF185 knockdown, which results in forskolin-resistant endothelial barrier dysfunction. Knockout of mouse Zfp185 which is an orthologous gene of human ZNF185 increases vascular leakage in response to inflammatory stimuli in vivo. Thrombin protease is used as a positive control to assemble stress fibers via RhoA activation. Unexpectedly, ZNF185 is cleaved by thrombin, resulting in an N-terminal actin-targeting domain and a C-terminal PKA-interacting domain. Irreversible dysfunction of ZNF185 protein potentially causes RhoA-dependent stress fiber formation by thrombin.
Mutual remodeling of interacting nanodroplets and vesicles
Authors: Satarifard Vahid , Lipowsky Reinhard
Published: January 2023

Liquid-liquid phase separation within the cytosol leads to the formation of  protein-enriched droplets inside cells. These droplets known as biomolecular condensates have ultra-low interfacial tensions and fulfill a vast range of functions inside cells. Biomolecular condensation can take place at the plasma membrane and generate mechanical forces on membranes as a result of membrane wetting. But little is known about the wetting of membranes by biomolecular condensates. In this study, we utilize energy minimization to explore a wide range of parameters and determine the dependence of membrane wetting phenomena on interfacial tension, bending rigidity, line tension, and spontaneous curvature. We observe that interacting nanodroplets and vesicles mutually remodel one another. In addition, we determine the parameter regimes for which the droplet-membrane systems exhibit axisymmetric and non-axisymmetric contact lines. Our results provide insights into understanding intracellular processes and physical mechanisms based on the mutual remodeling of droplets and membranes.
Construction of steady-active self-supported porous Ir-based electrocatalysts for the oxygen evolution reaction
Authors: Wang Yongsheng , Guo Xiaoxuan , Wang Xinyu , Huang Junling , Yin Likun , Zhu Wei , Zhuang Zhongbin
Published: January 2023

A self-supported Ir nanocatalyst was prepared via a facile self-assembly method. The porous structure and residual metal incorporation contributed to the high activity and stability of the nanocatalyst for the oxygen evolution reaction in acid.
Reversible pH-responsive MRI contrast with paramagnetic polymer micelles
Authors: Ellis Connor M. , Yuan Daohe , Mózes Ferenc E. , Miller Jack J. , Davis Jason J.
Published: January 2023

Paramagnetically-doped polymer micelles, containing an ionizable poly(acrylic acid) (PAA) block, support high-contrast MR imaging at clinically relevant field strengths in a manner that is strongly pH responsive.
Effective diamond deposition on Ti:sapphire with a Cr interlayer via microwave plasma chemical vapor deposition
Authors: Zhu Ying , Zhang Shulong , Yu Xiaohua , Li Shanming , He Mingzhu , Hu Changyi , Zhao Chengchun , Hang Yin
Published: January 2023

In this work, a diamond film was deposited on a Ti:sapphire substrate to improve the thermal performance by using a Cr interlayer.
Discerning subtle high-pressure phase transitions in glyphosate
Authors: Wilson Cameron J. G. , Wood Peter A. , Parsons Simon
Published: January 2023

The partitioning of volumes into ‘occupied’ and ‘unoccupied’ space can recover a spectroscopic level of sensitivity in crystallographic measurements. This has revealed structural effects of two second order high pressure phase transitions in glyphosate.
The normalization of the active surface sites of bimetallic Pd–Pt catalysts, their inhomogeneity, and their roles in methane activation
Authors: Geng Haojie , Yang Zhongqing , Zhao Haobo , Yu Siyu , Lei Hong
Published: January 2023

Through CO chemisorption, IR spectral methodologies can be used to distinguish the surface metal species and normalize the quantity of active sites.
Transition metal oxide complexes as molecular catalysts for selective methane to methanol transformation: any prospects or time to retire?
Authors: Claveau Emily E. , Sader Safaa , Jackson Benjamin A. , Khan Shahriar N. , Miliordos Evangelos
Published: January 2023

The performance of transition metal oxides for converting methane to methanol is assessed and two kinds of molecular catalysts are proposed to improve their selectivity: metal oxides with hydrophilic ligands or metal oxide anionic complexes.
Photochemical weathering of polyurethane microplastics produced complex and dynamic mixtures of dissolved organic chemicals
Authors: Albergamo Vittorio , Wohlleben Wendel , Plata Desirée L.
Published: January 2023

Sunlight exposure can naturally mitigate microplastics pollution in the surface ocean, however it results in emissions of dissolved organic carbon (DOC) whose characteristics and fate remain largely unknown.
Capacitive deionization and disinfection of saltwater using nanostructured (Cu–Ag)@C/rGO composite electrodes
Authors: Chang W.-T. , Chen P.-A. , Peng C.-Y. , Liu S.-H. , Wang H. Paul
Published: January 2023

New (Cu–Ag)@C/rGO composite electrodes prepared for capacitive deionization of saltwater have high desalination performances and disinfection efficiencies.
Deconstruction of electron-deficient alkenes to carbonyl constituents by light-induced hydrogen atom transfer
Authors: Das Anupam , Justin Thomas K. R.
Published: January 2023

Photoinduced CC bond cleavage by the HAT mechanism: photoinitiated catalyst-free CC bond cleavage for the regeneration of carbonyl compounds from electron-deficient conjugated alkenes is developed as a deprotection strategy in an aqueous medium.
Recent methods of droplet microfluidics and their applications in spheroids and organoids
Authors: Wang Yihe , Liu Mengqi , Zhang Yu , Liu Hong , Han Lin
Published: January 2023

This review provides an overview of recent advances in droplet microfluidics for the formation and manipulation of spheroids and organoids, as well as their downstream applications in high-throughput screening and tissue engineering.
A review on microrobots driven by optical and magnetic fields
Authors: Hou Yaozhen , Wang Huaping , Fu Rongxin , Wang Xian , Yu Jiangfan , Zhang Shuailong , Huang Qiang , Sun Yu , Fukuda Toshio
Published: January 2023

This review covers the working mechanisms, recent progress and state-of-the-art applications of microrobots driven by optical and magnetic fields.
High temperature phases of borophene: borophene glass and liquid
Authors: Park Yunjae , Wang Yong , Gladkikh Vladislav , Hedman Daniel , Kong Xiao , Ding Feng
Published: January 2023

Large hole surrounded by a stable double-boron chain in liquid borophene.
One-pot hydrothermal preparation of capsule-like nanocomposites of C/Ce-co-doped ZnO supported on graphene to enhance photodegradation
Authors: Luu Thi Viet Ha , Nguyen Quang Bac , Nguyen Thi Ha Chi , Pham Ngoc Chuc , Duong Thi Lim , Le Bao Hung , Nguyen Vu Ngoc Mai , Vu Minh Chau , Pham Ngo Nghia , Dao Ngoc Nhiem , Nguyen Trung Kien
Published: January 2023

Nanocapsule composites of C/Ce-co-doped ZnO supported on graphene synthesized by a one-pot hydrothermal method with a band gap of 2.72 eV were used to enhance the photodegradation of methylene blue under various conditions.
Molten-salt assisted synthesis of a high-performance oxide cathode for sodium-ion batteries: Na0.44MnO2as a case
Authors: Zhao Haijun , Wu Linrong , Tian Jinlv , Zhang Ding , Li Xiaofeng , Xu Shoudong , Chen Liang , Yi Qun , Dai Kehua , Guo Huijuan
Published: January 2023

A unique phase transition process for the synthesis of Na0.44MnO2using a molten salt method.
AlCl3-catalyzed chemoselective cascade reactions of 4-anilinocoumarins with 2-furylcarbinols: access to densely functionalized chromeno[4,3-b]pyrrol-4(1H)-one derivatives
Authors: Guan Pengcheng , Ma Rong , Liu Minghui , Kong Lingkai , Han Yu , Wang Chengyu
Published: January 2023

An unprecedented protocol has been developed for preparation of highly functionalized pyrrolocoumarins, which are not only valuable architectures of many biologically active molecules but also key building blocks for rich photophysical properties.
A systematic study of a polymer-assisted carboxylate-based MOF synthesis: multiple roles of core cross-linked PMAA-b-PMMA nanoparticles
Authors: Fang Mingyuan , Cot Didier , Montoro Carmen , Semsarilar Mona
Published: January 2023

Colloidaly stable carboxylate-based metal organic frameworks (MOFs), grown from acid decorated nanoparticles synthesized via PISA.
Highly sensitive pork meat detection using copper(ii) tetraaza complex by electrochemical biosensor
Authors: Jilani Noraisyah Abdul Kadir , Zakariah Emma Izzati , Ariffin Eda Yuhana , Sapari Suhaila , Nokarajoo Devika , Yamin Bohari , Hasbullah Siti Aishah
Published: January 2023

The electrochemical biosensor of porcine using copper(ii) tetraaza complex gave excellent performance with a broad dynamic range, low detection limit, good selectivity and reproducibility. The biosensor could sensitively detect pork DNA in real meat samples.
Towards interactional management for power batteries of electric vehicles
Authors: He Rong , Xie Wenlong , Wu Billy , Brandon Nigel P. , Liu Xinhua , Li Xinghu , Yang Shichun
Published: January 2023

The rise of cloud computing and machine learning provides a tactical solution on how to efficiently achieve the interactional management and control of power batteries based on the battery system and traffic big data.
Insights into the relationship between ferroelectric and photovoltaic properties in CsGeI3 for solar energy conversion
Authors: Chelil N. , Sahnoun M. , Benhalima Z. , Larbi R. , Eldin Sayed M.
Published: January 2023

In addition to its favorable band gap and strong absorption, CsGeI3 exhibits a large shift current bulk photovoltaic effect of up to 40 μA V−2 in the visible region.
Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H2-fuel production
Authors: Islam Md. Rasidul , Hasan Khan Md. Sakib , Hasan Mojumder Md. Rayid , Ahmad Sohail
Published: January 2023

This research unravels the photocatalytic properties of a 2D ZnO/SiC van der Waals hetero-bilayer for potential water-splitting applications by first-principles calculations.
Microwave-assisted synthesis of octahedral Rh nanocrystals and their performance for electrocatalytic oxidation of formic acid
Authors: Liu Xiaomeng , Xu Junxuan , Zhang Haoyue , Zhong Yitian , Feng Haosheng , Zhao Yanxi , Li Qin , Li Xianghong , Huang Tao
Published: January 2023

Octahedral Rh nanocrystals were rapidly synthesized in a domestic microwave oven for only 140 s of irradiation by reducing Rh(acac)3 with tetraethylene glycol as both a solvent and a reducing agent.
Impact of metal oxide diffusion and materials design on thermal stabilities of non-fullerene polymer solar cells
Authors: Lee Dongmin , Jang Yongchan , Kim Jeonga , Jeong Sang Young , Woo Han Young , Lee Donggu , Kim Jongbok , Lee Youngmin , Lee Changyeon , Lee Wonho
Published: January 2023

This study demonstrates that metal oxide diffusion is a critical degradation pathway in non-fullerene acceptor-based polymer solar cells.
Antibacterial composite: polymeric mesoporous silica nanoparticles and combination of imipenem/meropenem
Authors: Tabriz Pegah Tabatabaei , Maghsodi Parisa Haji , Afarin Alireza Jahan , Heydari Hengameh , Amiry Forough , Sazegar Mohammad Reza
Published: January 2023

High-efficiency antibacterial activity of meropenem–imipenem in a new nanocomposite framework including silver-modified mesoporous silica nanoparticles and chitosan.
Retraction: Sericin hydrogels promote skin wound healing with effective regeneration of hair follicles and sebaceous glands after complete loss of epidermis and dermis
Authors: Qi Chao , Xu Luming , Deng Yan , Wang Guobin , Wang Zheng , Wang Lin
Published: January 2023

Retraction of ‘Sericin hydrogels promote skin wound healing with effective regeneration of hair follicles and sebaceous glands after complete loss of epidermis and dermis’ by Chao Qi et al., Biomater. Sci., 2018, 6, 2859–2870, https://doi.org/10.1039/C8BM00934A.
Characterizing crosstalk in epigenetic signaling to understand disease physiology
Authors: Lempiäinen Joanna K. , Garcia Benjamin A.
Published: January 2023

Epigenetics, the inheritance of genomic information independent of DNA sequence, controls the interpretation of extracellular and intracellular signals in cell homeostasis, proliferation and differentiation. On the chromatin level, signal transduction leads to changes in epigenetic marks, such as histone post-translational modifications (PTMs), DNA methylation and chromatin accessibility to regulate gene expression. Crosstalk between different epigenetic mechanisms, such as that between histone PTMs and DNA methylation, leads to an intricate network of chromatin-binding proteins where pre-existing epigenetic marks promote or inhibit the writing of new marks. The recent technical advances in mass spectrometry (MS) -based proteomic methods and in genome-wide DNA sequencing approaches have broadened our understanding of epigenetic networks greatly. However, further development and wider application of these methods is vital in developing treatments for disorders and pathologies that are driven by epigenetic dysregulation.
The role of post-translational modifications in synaptic AMPA receptor activity
Authors: Corti Elisa , Duarte Carlos B.
Published: January 2023

AMPA-type receptors for the neurotransmitter glutamate are very dynamic entities, and changes in their synaptic abundance underlie different forms of synaptic plasticity, including long-term synaptic potentiation (LTP), long-term depression (LTD) and homeostatic scaling. The different AMPA receptor subunits (GluA1–GluA4) share a common modular structure and membrane topology, and their intracellular C-terminus tail is responsible for the interaction with intracellular proteins important in receptor trafficking. The latter sequence differs between subunits and contains most sites for post-translational modifications of the receptors, including phosphorylation, O-GlcNAcylation, ubiquitination, acetylation, palmitoylation and nitrosylation, which affect differentially the various subunits. Considering that each single subunit may undergo modifications in multiple sites, and that AMPA receptors may be formed by the assembly of different subunits, this creates multiple layers of regulation of the receptors with impact in synaptic function and plasticity. This review discusses the diversity of mechanisms involved in the post-translational modification of AMPA receptor subunits, and their impact on the subcellular distribution and synaptic activity of the receptors.
A semantic and emotion‐based dual latent variable generation model for a dialogue system
Authors: Yan Ming , Lou Xingrui , Chan Chien Aun , Wang Yan , Jiang Wei
Published: January 2023

With the development of intelligent agents pursuing humanisation, artificial intelligence must consider emotion, the most basic spiritual need in human interaction. Traditional emotional dialogue systems usually use an external emotional dictionary to select appropriate emotional words to add to the response or concatenate emotional tags and semantic features in the decoding step to generate appropriate responses. However, selecting emotional words from a fixed emotional dictionary may result in loss of the diversity and consistency of the response. We propose a semantic and emotion‐based dual latent variable generation model (Dual‐LVG) for dialogue systems, which is able to generate appropriate emotional responses without an emotional dictionary. Different from previous work, the conditional variational autoencoder (CVAE) adopts the standard transformer structure. Then, Dual‐LVG regularises the CVAE latent space by introducing a dual latent space of semantics and emotion. The content diversity and emotional accuracy of the generated responses are improved by learning emotion and semantic features respectively. Moreover, the average attention mechanism is adopted to better extract semantic features at the sequence level, and the semi‐supervised attention mechanism is used in the decoding step to strengthen the fusion of emotional features of the model. Experimental results show that Dual‐LVG can successfully achieve the effect of generating different content by controlling emotional factors.
Resilient electret film‐based vibrational energy harvesters with a V‐shaped counter electrode
Authors: Yang Xiaoya , Ma Xingchen , Ding Chuan , Sessler Gerhard M. , von Seggern Heinz , Kupnik Mario , Dai Ying , He Pengfei , Zhang Xiaoqing
Published: January 2023

Vibrational energy harvesters, which can convert mechanical energy distributed widely in the surrounding environment to electrical energy in a convenient, eco‐friendly and sustainable way, have attracted great attention in both academia and industry. In this study, a resilient electret film‐based vibrational energy harvester with a V‐shaped counter electrode is introduced, simulated and constructed. A negatively charged fluorinated polyethylene propylene (FEP) electret film with a wavy shape was adopted in the devices, achieving simultaneously a stable embedded biased voltage and a large tensile deformation during vibration. The influences of the factors on the performance of the device, including the initial stretching state of the resilient electret film, seismic mass and depth of the V‐shape counter electrode, were analyzed comprehensively with finite element simulation and compared to experiments. Further, the structure of the device was optimised for generating a high output power, and a good agreement between the simulation and experimental data was achieved. Additionally, the resonant frequency of the device can be easily tuned between 28 and 68 Hz by merely adjusting the initial stretching state of the wavy FEP electret film, guaranteeing great superiority for broad bandwidth energy harvesting applications. For an optimised energy harvester with a volume of only 15 × 5 × 1.7 mm3 and a tiny seismic mass of 25 mg, and a normalized output power referring to 1 × g (g is the gravity of the Earth) up to 547 μW was obtained at its resonant frequency of 28 Hz. These results demonstrate that such a miniaturised vibrational energy harvester is a promising electrical energy supplier for low‐power‐consumption electronic devices, in particular in wireless sensor networks.
Starlight-polarization-based tomography of the magnetized ISM: PASIPHAE’s line-of-sight inversion method
Authors: Pelgrims V. , Panopoulou G. V. , Tassis K. , Pavlidou V. , Basyrov A. , Blinov D. , Gjerl∅w E. , Kiehlmann S. , Mandarakas N. , Papadaki A. , Skalidis R. , Tsouros A. , Anche R. M. , Eriksen H. K. , Ghosh T. , Kypriotakis J. A. , Maharana S. , Ntormousi E. , Pearson T. J. , Potter S. B. , Ramaprakash A. N. , Readhead A. C. S. , Wehus I. K.
Published: January 2023

We present the first Bayesian method for tomographic decomposition of the plane-of-sky orientation of the magnetic field with the use of stellar polarimetry and distance. This standalone tomographic inversion method presents an important step forward in reconstructing the magnetized interstellar medium (ISM) in three dimensions within dusty regions. We develop a model in which the polarization signal from the magnetized and dusty ISM is described by thin layers at various distances, a working assumption which should be satisfied in small-angular circular apertures. Our modeling makes it possible to infer the mean polarization (amplitude and orientation) induced by individual dusty clouds and to account for the turbulence-induced scatter in a generic way. We present a likelihood function that explicitly accounts for uncertainties in polarization and parallax. We develop a framework for reconstructing the magnetized ISM through the maximization of the log-likelihood using a nested sampling method. We test our Bayesian inversion method on mock data, representative of the high Galactic latitude sky, taking into account realistic uncertainties from Gaia and as expected for the optical polarization survey PASIPHAE according to the currently planned observing strategy. We demonstrate that our method is effective at recovering the cloud properties as soon as the polarization induced by a cloud to its background stars is higher than ~0.1% for the adopted survey exposure time and level of systematic uncertainty. The larger the induced polarization is, the better the method’s performance, and the lower the number of required stars. Our method makes it possible to recover not only the mean polarization properties but also to characterize the intrinsic scatter, thus creating new ways to characterize ISM turbulence and the magnetic field strength. Finally, we apply our method to an existing data set of starlight polarization with known line-of-sight decomposition, demonstrating agreement with previous results and an improved quantification of uncertainties in cloud properties.
Study of the excess Fe XXV line emission in the central degrees of the Galactic centre usingXMM-Newtondata
Authors: Anastasopoulou K. , Ponti G. , Sormani M. C. , Locatelli N. , Haberl F. , Morris M. R. , Churazov E. M. , Schödel R. , Maitra C. , Campana S. , Di Teodoro E. M. , Jin C. , Khabibullin I. , Mondal S. , Sasaki M. , Zhang Y. , Zheng X.
Published: January 2023

The diffuse Fe XXV (6.7 keV) line emission observed in the Galactic ridge is widely accepted to be produced by a superposition of a large number of unresolved X-ray point sources. In the very central degrees of our Galaxy, however, the existence of an extremely hot (~7 keV) diffuse plasma is still under debate. In this work we measure the Fe XXV line emission using all availableXMM-Newtonobservations of the Galactic centre (GC) and inner disc (−10° <ℓ< 10°, −2° <b< 2°). We use recent stellar mass distribution models to estimate the amount of X-ray emission originating from unresolved point sources, and find that within a region ofℓ= ±1° andb= ±0.25° the 6.7keV emission is 1.3–1.5 times in excess of what is expected from unresolved point sources. The excess emission is enhanced towards regions where known supernova remnants are located, suggesting that at least a part of this emission is due to genuine diffuse very hot plasma. If the entire excess is due to very hot plasma, an energy injection rate of at least ~6 × 1040erg s−1is required, which cannot be provided by the measured supernova explosion rate or past Sgr A*activity alone. However, we find that almost the entire excess we observe can be explained by assuming GC stellar populations with iron abundances ~1.9 times higher than those in the bar/bulge, a value that can be reproduced by fitting diffuse X-ray spectra from the corresponding regions. Even in this case, a leftover X-ray excess is concentrated withinℓ= ±0.3° andb= ±0.15°, corresponding to a thermal energy of ~2 × 1052erg, which can be reproduced by the estimated supernova explosion rate in the GC. Finally we discuss a possible connection to the observed GCFermi-LAT excess.