bluuebunny/crossref_metadata_2025 huggingface dataset:
Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations
Authors: Wahlers Jessica , Margalef Jèssica , Hansen Eric , Bayesteh Armita , Helquist Paul , Diéguez Montserrat , Pàmies Oscar , Wiest Olaf , Norrby Per-Ola
Published: November 2021

The palladium-catalyzed enantioselective allylic substitution by carbon or nitrogen nucleophiles is a key transformation that is particularly useful for the synthesis of bioactive compounds. Unfortunately, the selection of a suitable ligand/substrate combination often requires significant screening effort. Here, we show that a transition state force field (TSFF) derived by the quantum-guided molecular mechanics (Q2MM) method can be used to rapidly screen ligand/substrate combinations. Testing of this method on 77 literature reactions revealed several cases where the computationally predicted major enantiomer differed from the one reported. Interestingly, experimental follow-up led to a reassignment of the experimentally observed configuration. This result demonstrates the power of mechanistically based methods to predict and, where necessary, correct the stereochemical outcome.
Combination of epigenetic regulation with gene therapy-mediated immune checkpoint blockade induces anti-tumour effects and immune response in vivo
Authors: Fang Huapan , Guo Zhaopei , Chen Jie , Lin Lin , Hu Yingying , Li Yanhui , Tian Huayu , Chen Xuesi
Published: November 2021

Immunotherapy has become a powerful cancer treatment, but only a small fraction of patients have achieved durable benefits due to the immune escape mechanism. In this study, epigenetic regulation is combined with gene therapy-mediated immune checkpoint blockade to relieve this immune escape mechanism. PPD (i.e., mPEG-b-PLG/PEI-RT3/DNA) is developed to mediate plasmid-encoding shPD-L1 delivery by introducing multiple interactions (i.e., electrostatic, hydrogen bonding, and hydrophobic interactions) and polyproline II (PPII)-helix conformation, which downregulates PD-L1 expression on tumour cells to relieve the immunosuppression of T cells. Zebularine (abbreviated as Zeb), a DNA methyltransferase inhibitor (DNMTi), is used for the epigenetic regulation of the tumour immune microenvironment, thus inducing DC maturation and MHC I molecule expression to enhance antigen presentation. PPD plus Zeb combination therapy initiates a systemic anti-tumour immune response and effectively prevents tumour relapse and metastasis by generating durable immune memory. This strategy provides a scheme for tumour treatment and the inhibition of relapse and metastasis.
Tomographic mapping of the hidden dimension in quasi-particle interference
Authors: Marques C. A. , Bahramy M. S. , Trainer C. , Marković I. , Watson M. D. , Mazzola F. , Rajan A. , Raub T. D. , King P. D. C. , Wahl P.
Published: November 2021

Quasiparticle interference (QPI) imaging is well established to study the low-energy electronic structure in strongly correlated electron materials with unrivalled energy resolution. Yet, being a surface-sensitive technique, the interpretation of QPI only works well for anisotropic materials, where the dispersion in the direction perpendicular to the surface can be neglected and the quasiparticle interference is dominated by a quasi-2D electronic structure. Here, we explore QPI imaging of galena, a material with an electronic structure that does not exhibit pronounced anisotropy. We find that the quasiparticle interference signal is dominated by scattering vectors which are parallel to the surface plane however originate from bias-dependent cuts of the 3D electronic structure. We develop a formalism for the theoretical description of the QPI signal and demonstrate how this quasiparticle tomography can be used to obtain information about the 3D electronic structure and orbital character of the bands.
Twofold symmetry of c-axis resistivity in topological kagome superconductor CsV3Sb5 with in-plane rotating magnetic field
Authors: Xiang Ying , Li Qing , Li Yongkai , Xie Wei , Yang Huan , Wang Zhiwei , Yao Yugui , Wen Hai-Hu
Published: November 2021

In transition metal compounds, due to the interplay of charge, spin, lattice and orbital degrees of freedom, many intertwined orders exist with close energies. One of the commonly observed states is the so-called nematic electron state, which breaks the in-plane rotational symmetry. This nematic state appears in cuprates, iron-based superconductor, etc. Nematicity may coexist, affect, cooperate or compete with other orders. Here we show the anisotropic in-plane electronic state and superconductivity in a recently discovered kagome metal CsV3Sb5 by measuring c-axis resistivity with the in-plane rotation of magnetic field. We observe a twofold symmetry of superconductivity in the superconducting state and a unique in-plane nematic electronic state in normal state when rotating the in-plane magnetic field. Interestingly these two orders are orthogonal to each other in terms of the field direction of the minimum resistivity. Our results shed new light in understanding non-trivial physical properties of CsV3Sb5.
Mechanistic principles of an ultra-long bovine CDR reveal strategies for antibody design
Authors: Svilenov Hristo L. , Sacherl Julia , Protzer Ulrike , Zacharias Martin , Buchner Johannes
Published: November 2021

Antibodies bind antigens via flexible loops called complementarity-determining regions (CDRs). These are usually 6-20 residues long. However, some bovine antibodies have ultra-long CDRs comprising more than 50 residues organized in a stalk and a disulfide-rich knob. The design features of this structural unit and its influence on antibody stability remained enigmatic. Here, we show that the stalk length is critical for the folding and stability of antibodies with an ultra-long CDR and that the disulfide bonds in the knob do not contribute to stability; they are important for organizing the antigen-binding knob structure. The bovine ultra-long CDR can be integrated into human antibody scaffolds. Furthermore, mini-domains from de novo design can be reformatted as ultra-long CDRs to create unique antibody-based proteins neutralizing SARS-CoV-2 and the Alpha variant of concern with high efficiency. Our findings reveal basic design principles of antibody structure and open new avenues for protein engineering.
Crystal structures of the elusive Rhizobium etli l-asparaginase reveal a peculiar active site
Authors: Loch Joanna I. , Imiolczyk Barbara , Sliwiak Joanna , Wantuch Anna , Bejger Magdalena , Gilski Miroslaw , Jaskolski Mariusz
Published: November 2021

Rhizobium etli, a nitrogen-fixing bacterial symbiont of legume plants, encodes an essential l-asparaginase (ReAV) with no sequence homology to known enzymes with this activity. High-resolution crystal structures of ReAV show indeed a structurally distinct, dimeric enzyme, with some resemblance to glutaminases and β-lactamases. However, ReAV has no glutaminase or lactamase activity, and at pH 9 its allosteric asparaginase activity is relatively high, with Km for l-Asn at 4.2 mM and kcat of 438 s−1. The active site of ReAV, deduced from structural comparisons and confirmed by mutagenesis experiments, contains a highly specific Zn2+ binding site without a catalytic role. The extensive active site includes residues with unusual chemical properties. There are two Ser-Lys tandems, all connected through a network of H-bonds to the Zn center, and three tightly bound water molecules near Ser48, which clearly indicate the catalytic nucleophile.
Association between Parkinson’s disease and the faecal eukaryotic microbiota
Authors: Weis Severin , Meisner Alexandra , Schwiertz Andreas , Unger Marcus M. , Becker Anouck , Faßbender Klaus , Schnell Sylvia , Schäfer Karl-Herbert , Egert Markus
Published: November 2021

Parkinson’s disease (PD) is one of the most common neurodegenerative disease, and is so far not considered curable. PD patients suffer from several motor and non-motor symptoms, including gastrointestinal dysfunctions and alterations of the enteric nervous system. Constipation and additional intestinal affections can precede the classical motor symptoms by several years. Recently, we reported effects of PD and related medications on the faecal bacterial community of 34 German PD patients and 25 age-matched controls. Here, we used the same collective and analysed the V6 and V7 hypervariable region of PCR-amplified, eukaryotic 18S rRNA genes using an Illumina MiSeq platform. In all, 53% (18) of the PD samples and 72% (18) of the control samples yielded sufficient amplicons for downstream community analyses. The PD samples showed a significantly lower alpha and a different beta eukaryotic diversity than the controls. Most strikingly, we observed a significantly higher relative abundance of sequence affiliated with theGeotrichumgenus in the PD samples (39.7%), when compared to the control samples (0.05%). In addition, we observed lower relative abundances of sequences affiliated withAspergillus/Penicillium,Charophyta/Linum, unidentified Opisthokonta and three genera of minor abundant zooflagellates in the PD samples. Our data add knowledge to the small body of data about the eukaryotic microbiota of PD patients and suggest a potential association of certain gut eukaryotes and PD.
Spatial distribution and determinants of thyroid cancer incidence from 1999 to 2013 in Korea
Authors: Jang Jieun , Yoo Dae-Sung , Chun Byung Chul
Published: November 2021

We evaluated the spatial variation in thyroid cancer incidence and its determinants in Korea considering its importance in cancer prevention and control. This study was based on the ecological design with cancer incidence data by administrative district from the National Cancer Center and regional characteristics generated from the Korea Community Health Survey Data. We identified spatial clusters of thyroid cancer incidences based on spatial scan statistics. Determinants of regional variation in thyroid cancer incidence were assessed using the Besag-York-Mollie model with integrated nested Laplace approximations. Spatial clusters for low and high thyroid cancer incidences were detected in the northeastern and southwestern regions, respectively. Regional variations in thyroid cancer incidence can be attributed to the prevalence of recipients of basic livelihood security (coefficient, − 1.59; 95% credible interval [CI], − 2.51 to − 0.67), high household income (coefficient, 0.53; 95% CI, 0.31 to 0.76), heavy smoking (coefficient, − 0.91; 95% CI, − 1.59 to − 0.23), thyroid dysfunction (coefficient, 3.24; 95% CI, 1.47 to 5.00), and thyroid cancer screening (coefficient, 0.38; 95% CI, 0.09 to 0.67). This study presented the spatial variations in thyroid cancer incidence, which can be explained by the prevalence of socioeconomic factors, thyroid cancer screening, thyroid dysfunction, and smoking.
A pan-cancer analysis revealing the role of TIGIT in tumor microenvironment
Authors: Wen Jie , Mao Xueyi , Cheng Quan , Liu Zhixiong , Liu Fangkun
Published: November 2021

T cell immunoreceptor with immunoglobulin and ITIM domain (TIGIT), an immune checkpoint, plays a pivotal role in immune suppression. However its role in tumor immunity and correlation with the genetic and epigenetic alterations remains unknown. Here, we comprehensively analyzed the expression patterns of the TIGIT and its value of prognostic prediction among 33 types of cancers based on the data collected from The Cancer Genome Atlas (TCGA) and the Genotype-Tissue Expression projects (GTEx). Furthermore, the correlations of TIGIT with pathological stages, tumor-infiltrating immune cells (TIICs), signatures of T cells subtypes, immune checkpoint genes, the degree of Estimation of STromal and Immune cells in MAlignant Tumor tissues using the Expression data (ESTIMATE), tumor mutation burden (TMB), microsatellite instability (MSI), mismatch repair (MMR) genes, and DNA methyltransferases (DNMTs) were also explored. Gene functional enrichment was conducted by Gene Set Enrichment Analysis (GSEA). Our results showed that the expression of TIGIT was upregulated in most of the cancer types. Cox regression model showed that high expression of TIGIT in tumor samples correlates with poor prognosis in KIRC, KIRP, LGG, UVM, and with favorable prognosis in BRCA, CECS, HNSC, SKCM. TIGIT expression positively correlated with advanced stages, TIICs, the signatures of effector T cells, exhausted T cells, effector Tregs and the degree of ESTIMATE in KIRC, KIRP and UVM. TIGIT expression also positively correlated with CTLA4, PDCD1 (PD-1), CD274 (PD-L1), ICOS in most of the cancer types. Furthermore, the expression of TIGIT was correlated with TMB, MSI, MMR genes and DNMTs in different types of cancers. GSEA analysis showed that the expression of TIGIT was related to cytokine-cytokine receptor interaction, allograft rejection, oxidative phosphorylation. These findings suggested that TIGIT could serve as a potential biomarker for prognosis and a novel target for immunotherapies in cancers.
Water-powered self-propelled magnetic nanobot for rapid and highly efficient capture of circulating tumor cells
Authors: Wavhale Ravindra D. , Dhobale Kshama D. , Rahane Chinmay S. , Chate Govind P. , Tawade Bhausaheb V. , Patil Yuvraj N. , Gawade Sandesh S. , Banerjee Shashwat S.
Published: November 2021

Nanosized robots with self-propelling and navigating capabilities have become an exciting field of research, attributable to their autonomous motion and specific biomolecular interaction ability for bio-analysis and diagnosis. Here, we report magnesium (Mg)-Fe3O4-based Magneto-Fluorescent Nanorobot (“MFN”) that can self-propel in blood without any other additives and can selectively and rapidly isolate cancer cells. The nanobots viz; Mg-Fe3O4-GSH-G4-Cy5-Tf and Mg-Fe3O4-GSH-G4-Cy5-Ab have been designed and synthesized by simple surface modifications and conjugation chemistry to assemble multiple components viz; (i) EpCAM antibody/transferrin, (ii) cyanine 5 NHS (Cy5) dye, (iii) fourth generation (G4) dendrimers for multiple conjugation and (iv) glutathione (GSH) by chemical conjugation onto one side of Mg nanoparticle. The nanobots propelled efficiently not only in simulated biological media, but also in blood samples. With continuous motion upon exposure to water and the presence of Fe3O4 shell on Mg nanoparticle for magnetic guidance, the nanobot offers major improvements in sensitivity, efficiency and speed by greatly enhancing capture of cancer cells. The nanobots showed excellent cancer cell capture efficiency of almost 100% both in serum and whole blood, especially with MCF7 breast cancer cells.
Thresholds in aridity and soil carbon-to-nitrogen ratio govern the accumulation of soil microbial residues
Authors: Hao Zhiguo , Zhao Yunfei , Wang Xia , Wu Jinhong , Jiang Silong , Xiao Jinjin , Wang Kaichang , Zhou Xiaohe , Liu Huiying , Li Jia , Sun Yuxin
Published: November 2021

Microbial moribunds after microbial biomass turnover (microbial residues) contribute to the formation and stabilization of soil carbon pools; however, the factors influencing their accumulation on a global scale remain unclear. Here, we synthesized data for 268 amino sugar concentrations (biomarkers of microbial residues) in grassland and forest ecosystems for meta-analysis. We found that soil organic carbon, soil carbon-to-nitrogen ratio, and aridity index were key factors that predicted microbial residual carbon accumulation. Threshold aridity index and soil carbon-to-nitrogen ratios were identified (~0.768 and ~9.583, respectively), above which microbial residues decreased sharply. The aridity index threshold was associated with the humid climate range. We suggest that the soil carbon-to-nitrogen ratio threshold may coincide with a sharp decrease in fungal abundance. Although dominant factors vary between ecosystem and climate zone, with soil organic carbon and aridity index being important throughout, our findings suggest that climate and soil environment may govern microbial residue accumulation.
Recent Advances in the Biological Treatment of High-salt Wastewater
Authors: Xu Hui , Yang Bo , Liu Yanbiao , Li Fang , Song Xinshan
Published: November 2021

Due to the high concentration of dissolved organic matter in wastewater and the limited efficiency of traditional physicochemical technology, high-salt wastewater has been regarded as one of the most difficult-to-treat industrial wastewaters. Alternatively, biological technology has been considered as a promising solution. However, due to the high-salt concentration, it can inhibit the growth of microorganisms in the biological treatment process, thus limiting its wide application in engineering. To date, some challenging issues still need to be solved, such as long start-up time and the complex processes of the biological technologies. This chapter summarizes the recent advances in the biological treatment of high-salt wastewater, especially the current limitations of the biological technologies and research into halophilic microorganisms.
A dual-channel colorimetric and fluorescent sensor for the rapid and ultrasensitive detection of kanamycin based on gold nanoparticles-copper nanoclusters
Authors: Nie Qi , Deng Jingjing , Xie Bing , Shi Guoyue , Zhou Tianshu
Published: November 2021

The assay based on Au NPs-Cu NCs showed selective response toward kanamycin within 2 minutes with a low LOD of 1.9/1.2 nM. The sensor possesses good reliability and accuracy, and can be applied for kanamycin detection in environmental water samples.
Dinitrobenzene ether reactive turn-on fluorescence probes for the selective detection of H2S
Authors: Dhivya Rajasekaran , Kavitha Venkatachalam , Gomathi Asaithambi , Keerthana Ponmudi , Santhalakshmi Narayanan , Viswanathamurthi Periasamy , Haribabu Jebiti
Published: November 2021

Two novel fluorescent probes (P1 and P2) possess excellent sensitivity and superior selectivity with low detection limit (2.4 and 1.2 μM) were designed and synthesized for the rapid detection of H2S, under physiological conditions.
UV to NIR multistate electrochromism and electrofluorochromism in dibenzophenazine-arylamine derivatives
Authors: Sk Bahadur , Sarkar Madhurima , Singh Kuldeep , Sengupta Arunava , Patra Abhijit
Published: November 2021

Multistate UV to NIR electrochromism and electrofluorochromism via smart modulation of intramolecular and intervalence charge transfer transitions in dibenzophenazine-arylamine derivatives was demonstrated.
Recent advances in conductive polymer hydrogel composites and nanocomposites for flexible electrochemical supercapacitors
Authors: Li Le , Meng Jian , Zhang Mingtong , Liu Tianxi , Zhang Chao
Published: November 2021

Conductive polymer hydrogels that possess a three-dimensional network, water-absorbing capacity and mechanical stretchability hold tremendous promise as high-performance electrodes and electrolytes for flexible electrochemical supercapacitors.
Characterization of nanoparticles using coupled gel immobilization and label-free optical imaging
Authors: Wang Fengbang , Chen Zihan , Wang Yuanyuan , Yin Yongguang , Ma Chunyan , Song Maoyong , Jiang Guibin
Published: November 2021

A novel platform was developed to simultaneously characterize the number concentration, size distribution and 3D morphology of nanoparticles in solution.
A β-hairpin peptide with pH-controlled affinity for tumor cells
Authors: Nishimura Shin-nosuke , Nishida Kei , Tanaka Masaru
Published: November 2021

This peptide undergoes a pH-driven conformational switch between a random coil structure with a flexible linear RGD epitope and a β-hairpin structure with a rigid RGD loop. The β-hairpin-structured peptide is more readily internalized by tumor cells.
Chemical methods and advanced sequencing technologies for deciphering mRNA modifications
Authors: Wang Yafen , Zhang Xiong , Liu Hui , Zhou Xiang
Published: November 2021

This tutorial review summarizes the chemical methods and advanced sequencing technologies for deciphering mRNA modifications.
Acid and base strength variations: rationalization for cyclic amine bases and acidic aqua cations
Authors: Raubenheimer Helgard G. , Mapolie Selwyn F.
Published: November 2021

Recent experimental and theoretical results for the title compounds are critically examined by means of interlinked thermodynamic cycles and observed trends in acid and base strength rationalized by using changes in simple chemical concepts.
Decarbonisation of calcium carbonate at atmospheric temperatures and pressures, with simultaneous CO2 capture, through production of sodium carbonate
Authors: Hanein Theodore , Simoni Marco , Woo Chun Long , Provis John L. , Kinoshita Hajime
Published: November 2021

Novel low-temperature process that, with the availability of green electricity, enables the production of carbon-neutral cement, lime, and soda ash.
A Z-scheme NiCo2O4/S codoped 1D g-C3N4 heterojunction for solar-light-sensitive photocatalytic degradation of antibiotics in aqueous solutions exemplified by tetracycline
Authors: Nguyen Thanh-Binh , Ho Phung-Ngoc-Thao , Chen Chiu-Wen , Huang C. P. , Doong Ruey-an , Dong Cheng-Di
Published: November 2021

A NiCo2O4 nanoparticle (NP) and sulfur codoped hollow tubular g-C3N4 (NiCo–S@CN) catalyst was synthesized by a hydrothermal pyrolysis method and used to remove pharmaceuticals, exemplified by the antibiotic tetracycline (TC), from water under solar light irradiation.
Astaxanthin alleviates inflammatory pain by regulating the p38 mitogen-activated protein kinase and nuclear factor-erythroid factor 2-related factor/heme oxygenase-1 pathways in mice
Authors: Zhao Lin , Tao Xueshu , Wan Chengfu , Dong Daosong , Wang Chenglong , Xi Qi , Liu Yan , Song Tao
Published: November 2021

Astaxanthin suppressed the CFA-induced upregulation of p38 MAPK and enhanced Nrf2/HO-1 pathway. Additionally, AST reduced the inflammatory response (e.g., inflammatory cells and pro-inflammatory factors) to alleviate symptoms of inflammatory pain.
The enzymatic synthesis of EPA-rich medium- and long-chain triacylglycerol improves the digestion behavior of MCFA and EPA: evidence onin vitrodigestion
Authors: Wang Yandan , Cao Minjie , Liu Ruijie , Chang Ming , Wei Wei , Jin Qingzhe , Wang Xingguo
Published: November 2021

EPA-rich medium- and long-chain triacylglycerol was synthesized from MCT and EPA-rich fish oil by transesterification. The fate of different oils across the gastrointestinal tract was subsequently simulated using anin vitrodigestion model.
Ginkgo seed extract promotes longevity and stress resistance of Caenorhabditis elegans
Authors: Shen Nan , Zeng Wen , Leng Feng , Lu Jinkai , Lu Zhaogeng , Cui Jiawen , Wang Li , Jin Biao
Published: November 2021

Ginkgo seed extract (abundant in alkaloids and flavonoids) improved lifespan, productive capacity, locomotor activity, stress resistance by modulating lipid metabolism, autophagy, dietary restriction and insulin pathway in Caenorhabditis elegans.
Zeaxanthin ameliorates obesity by activating the β3-adrenergic receptor to stimulate inguinal fat thermogenesis and modulating the gut microbiota
Authors: Xie Jiahan , Liu Meihong , Liu Huimin , Jin Zhibo , Guan Fengtao , Ge Sitong , Yan Jie , Zheng Mingzhu , Cai Dan , Liu Jingsheng
Published: November 2021

ZEA activated the β3-adrenergic receptor to stimulate inguinal fat thermogenesis through the synergistic cooperation of lipid droplets, mitochondria and peroxisomes, and reversed gut microbiota dysbiosis to ameliorate diet-induced obesity.
Correction: Bioactive extracts from brewer's spent grain
Authors: Bonifácio-Lopes Teresa , Vilas Boas Ana A. , Coscueta Ezequiel R. , Costa Eduardo M. , Silva Sara , Campos Débora , Teixeira José A. , Pintado Manuela
Published: November 2021

Correction for ‘Bioactive extracts from brewer's spent grain’ by Teresa Bonifácio-Lopes et al., Food Funct., 2020, 11, 8963–8977, DOI: 10.1039/D0FO01426E.
ATR-Spin: an open-source 3D printed device for direct cytocentrifugation onto attenuated total reflectance crystals
Authors: Pérez-Guaita David , Richardson Zack , Quintás Guillermo , Kuligowski Julia , Bedolla Diana E. , Byrne Hugh J. , Wood Bayden
Published: November 2021

The 3d printed system presented integrates isolation, preconcentration, and measurement of infrared spectra of cells from biofluids, enabling enhanced specific infrared spectra of cells down to 10 cells μL−1.
Tuning ionic conductivity to enable all-climate solid-state Li–S batteries with superior performances
Authors: Wei Chaochao , Yu Chuang , Peng Linfeng , Zhang Ziqi , Xu Ruonan , Wu Zhongkai , Liao Cong , Zhang Wei , Zhang Long , Cheng Shijie , Xie Jia
Published: November 2021

The effect of lithium ion conductivity on the performance of solid-state lithium–sulfur batteries was studied in detail, which leads to an all-climate Li2S-based solid-state battery.
Selective recognition of aluminum ions using an esculetin@Q[8] host–guest supramolecular fluorescent probe
Authors: Luo Guangyan , Meng Ye , Zhang Lin , Li Xiaoyue , Tao Zhu , Zhang Qianjun
Published: November 2021

Esculetin (ESC) and non-toxic Q[8] form a supramolecular compound combination, which can effectively monitor Al3+ in the water environment.
C2 weakens the turnover frequency during the melting of FexCy: insights from reactive MD simulations
Authors: Liu Yubing , Lu Kuan , Liu Xingchen , Liu Jinjia , Guo Wen-Ping , Chen Wei , Peng Qing , Song Yu-Fei , Yang Yong , Li Yong-Wang , Wen Xiao-Dong
Published: November 2021

The carbon accumulation in the form of C2 on the surface at high temperatures blocks the surface catalytic active sites, reducing the activity of melted FexCy nanoparticles.
Unveiling the reaction mechanism of an Sb2S3–Co9S8/NC anode for high-performance lithium-ion batteries
Authors: Ke Guanxia , Wu Xiaochao , Chen Huanhui , Li Wanqing , Fan Shuang , Mi Hongwei , Li Yongliang , Zhang Qianling , He Chuanxin , Ren Xiangzhong
Published: November 2021

The Sb2S3–Co9S8/NC anodes, whose lithiation/delithiation mechanism was revealed in depth, possess a high performance of 616 mA h g−1 at 2 A g−1 after 900 cycles.
The mechanism of Raf activation through dimerization
Authors: Zhang Mingzhen , Maloney Ryan , Jang Hyunbum , Nussinov Ruth
Published: November 2021

We decipher an atomic-level mechanism of Raf activation through dimerization, revealing that the disruption of intramolecular π–π stacking at the dimer interface promotes the OFF-to-ON transition.
Controlling the thermally activated delayed fluorescence of axially chiral organic emitters and their racemate for information encryption
Authors: Xu Bingjia , Song Zicun , Zhang Minmin , Zhang Qingqing , Jiang Long , Xu Cao , Zhong Lijun , Su Changlin , Ban Qiqi , Liu Cong , Sun Fengqiang , Zhang Yi , Chi Zhenguo , Zhao Zujin , Shi Guang
Published: November 2021

A pair of axially chiral organic enantiomers with circularly polarized thermally activated delayed fluorescence and aggregation-induced emission enhancement properties show opposite thermochromic behaviors to their racemate.
nn-PINNs: Non-Newtonian physics-informed neural networks for complex fluid modeling
Authors: Mahmoudabadbozchelou Mohammadamin , Karniadakis George Em. , Jamali Safa
Published: November 2021

A series of physics-informed neural networks for prediction of time- and rate-dependent material functions in non-Newtonian fluids in response to different deformation fields are presented and rigorously interrogated against conventional CFD solutions.
Mutations in DISC1 alter IP3R and voltage-gated Ca2+ channel functioning, implications for major mental illness
Authors: Rittenhouse Ann R. , Ortiz-Miranda Sonia , Jurczyk Agata
Published: November 2021

Disrupted in Schizophrenia 1 (DISC1) participates in a wide variety of developmental processes of central neurons. It also serves critical roles that underlie cognitive functioning in adult central neurons. Here we summarize DISC1’s general properties and discuss its use as a model system for understanding major mental illnesses (MMIs). We then discuss the cellular actions of DISC1 that involve or regulate Ca2+ signaling in adult central neurons. In particular, we focus on the tethering role DISC1 plays in transporting RNA particles containing Ca2+ channel subunit RNAs, including IP3R1, CACNA1C and CACNA2D1, and in transporting mitochondria into dendritic and axonal processes. We also review DISC1’s role in modulating IP3R1 activity within mitochondria-associated ER membrane (MAM). Finally, we discuss DISC1-glycogen synthase kinase 3β (GSK3β) signaling that regulates functional expression of voltage-gated Ca2+ channels (VGCCs) at central synapses. In each case, DISC1 regulates the movement of molecules that impact Ca2+ signaling in neurons.
A blockchain‐enabled secured fault allocation in smart grids based on μPMUs and UT
Authors: Almutairi Abdulaziz , Alrumayh Omar , Alyami Saeed , Albagami Naif , Hossein Mohamed
Published: November 2021

Improvements in the high accuracy of micro‐phasor measurement unit (μPMU) and synchrophasor unit provide the distribution network a special perspective to access full observability in the presence of renewable distribution generations (DGs). In this regard, modelling the uncertainty effects for accurate fault detection in smart grids has become a novel turning point. This research work attempts to develop a novel stochastic architecture based on unscented transform (UT), which requires a very few number of μPMUs, to communicate in a secured blockchain‐enabled structure to allocate and detect the smart grid irregularities and faults. Such a blockchain‐based technique can be beneficial for encrypting the data transmitted among the μPMUs in the smart grid consisting of a variety of distributed energy sources (DERs) and high impedance fault events, while incorporating the uncertainties associated with the load and individual installation sensors. The proposed stochastic structure benefits from voltage measurement and uses its angle in event placement that performs more efficiently than the conventional sensors based on high‐voltage and current metering. The simulation results show the great precision and effectiveness of the proposed model during various fault scenarios in smart grid.
VLTI-MATISSE L- and N-band aperture-synthesis imaging of the unclassified B[e] star FS Canis Majoris
Authors: Hofmann K.-H. , Bensberg A. , Schertl D. , Weigelt G. , Wolf S. , Meilland A. , Millour F. , Waters L. B. F. M. , Kraus S. , Ohnaka K. , Lopez B. , Petrov R. G. , Lagarde S. , Berio Ph. , Allouche F. , Robbe-Dubois S. , Jaffe W. , Henning Th. , Paladini C. , Schöller M. , Mérand A. , Glindemann A. , Beckmann U. , Heininger M. , Bettonvil F. , Zins G. , Woillez J. , Bristow P. , Stee P. , Vakili F. , van Boekel R. , Hogerheijde M. R. , Dominik C. , Augereau J.-C. , Matter A. , Hron J. , Pantin E. , Rivinius Th. , de Wit W.-J. , Varga J. , Klarmann L. , Meisenheimer K. , Gámez Rosas V. , Burtscher L. , Leftley J. , Isbell J. W. , Yoffe G. , Kokoulina E. , Danchi W. C. , Cruzalèbes P. , Domiciano de Souza A. , Drevon J. , Hocdé V. , Kreplin A. , Labadie L. , Connot C. , Nußbaum E. , Lehmitz M. , Antonelli P. , Graser U. , Leinert C.
Published: November 2021

Context. FS Canis Majoris (FS CMa, HD 45677) is an unclassified B[e] star surrounded by an inclined dust disk. The evolutionary stage of FS CMa is still debated. Perpendicular to the circumstellar disk, a bipolar outflow was detected. Infrared aperture-synthesis imaging provides us with a unique opportunity to study the disk structure.

Aims. Our aim is to study the intensity distribution of the disk of FS CMa in the mid-infrared L and N bands.

Methods. We performed aperture-synthesis imaging of FS CMa with the MATISSE instrument (Multi AperTure mid-Infrared SpectroScopic Experiment) in the low spectral resolution mode to obtain images in the L and N bands. We computed radiative transfer models that reproduce the L- and N-band intensity distributions of the resolved disks.

Results. We present L- and N-band aperture-synthesis images of FS CMa reconstructed in the wavelength bands of 3.4–3.8 and 8.6–9.0 μm. In the L-band image, the inner rim region of an inclined circumstellar disk and the central object can be seen with a spatial resolution of 2.7 milliarcsec (mas). An inner disk cavity with an angular diameter of ~6 × 12 mas is resolved. The L-band disk consists of a bright northwestern (NW) disk region and a much fainter southeastern (SE) region. The images suggest that we are looking at the bright inner wall of the NW disk rim, which is on the far side of the disk. In the N band, only the bright NW disk region is seen. In addition to deriving the inclination and the inner disk radius, fitting the reconstructed brightness distributions via radiative transfer modelling allows one to constrain the innermost disk structure, in particular the shape of theinner disk rim.
The fast radio burst FRB 20201124A in a star-forming region: Constraints to the progenitor and multiwavelength counterparts
Authors: Piro L. , Bruni G. , Troja E. , O’Connor B. , Panessa F. , Ricci R. , Zhang B. , Burgay M. , Dichiara S. , Lee K. J. , Lotti S. , Niu J. R. , Pilia M. , Possenti A. , Trudu M. , Xu H. , Zhu W. W. , Kutyrev A. S. , Veilleux S.
Published: November 2021

We present the results of a multiwavelength campaign targeting FRB 20201124A, the third closest repeating fast radio burst (FRB), which was recently localized in a nearby (z = 0.0978) galaxy. Deep VLA observations led to the detection of quiescent radio emission, which was also marginally visible in X-rays with Chandra. Imaging at 22 GHz allowed us to resolve the source on a scale of ≳1″ and locate it at the position of the FRB, within an error of 0.2″. The EVN and e-MERLIN observations sampled small angular scales, from 2 to 100 mas, providing tight upper limits on the presence of a compact source and evidence for diffuse radio emission. We argue that this emission is associated with enhanced star formation activity in the proximity of the FRB, corresponding to a star formation rate (SFR) of ≈10 M⊙ yr−1. The surface SFR at the location of FRB 20201124A is two orders of magnitude larger than what is typically observed in other precisely localized FRBs. Such a high SFR is indicative of this FRB source being a newborn magnetar produced from a supernova explosion of a massive star progenitor. Upper limits to the X-ray counterparts of 49 radio bursts observed in our simultaneous FAST, SRT, and Chandra campaign are consistent with a magnetar scenario.
Investigation of the influence of plasma source power on the properties of magnetron sputtered Ta2O5 thin films
Authors: Bärtschi Manuel , Schachtler Daniel , Schwyn-Thöny Silvia , Südmeyer Thomas , Botha Roelene
Published: November 2021

To enable the production of sophisticated optical interference coating designs, coatings with very low absorption and stray light losses and excellent layer thickness deposition accuracy are required. The selection and optimization of suitable coating materials and deposition processes are consequently essential. This study investigated the influence of the plasma source power on the optical properties, layer uniformity and stress, scattered light behavior and optical losses of magnetron sputtered Ta2O5 thin films.
Efficient watt-level 0.775 μm SHG and 3.3 μm DFG in annealed and reverse proton exchanged diced PPLN ridge waveguides
Authors: Suntsov Sergiy , Hasse Kore , Kip Detlef
Published: November 2021

We report on the fabrication of ridge waveguides formed in congruent periodically poled lithium niobate (PPLN). The waveguides were fabricated by periodic poling, proton exchange, subsequent annealing and reverse proton exchange followed by diamond blade dicing. Up to 1 W of single-pass second-harmonic generation at 775 nm has been realized in 50 mm long ridge waveguides with internal conversion efficiency of 70%. Furthermore, difference frequency generation at 3.3 μm of two pump waves at 1.05 μm and 1.55 μm has been obtained in similarly fabricated PPLN ridge waveguides with an appropriate poling period.
Highly symmetric aperiodic structures -INVITED
Authors: Grimm Uwe
Published: November 2021

The symmetries of periodic structures are severely constrained by the crystallographic restriction. In particular, in two and three spatial dimensions, only rotational axes of order 1, 2, 3, 4 or 6 are possible. Aperiodic tilings can provide perfectly ordered structures with arbitrary symmetry properties. Random tilings can retain part of the aperiodic order as well the rotational symmetry. They offer a more flexible approach to obtain homogeneous structures with high rotational symmetry, and might be of particular interest for applications. Some key examples and their diffraction are discussed.
Interaction of Tungsten tips with Laguerre-Gaussian beams
Authors: Sinha Abhisek , Rajak Debobrata , Rani Shilpa , Gopal Ram , Sharma Vandana
Published: November 2021

Interaction of femtosecond laser pulses with metallic tips have been studied extensively and they have proved to be a very good source of ultrashort electron pulses. We present our study of interaction of Laguerre-Gaussian (LG) laser modes with Tungsten tips. We report a change in the order of the interaction for LG beams and the difference in the order of interaction is attributed to ponderomotive shifts in the energy levels corresponding to the enhanced near field intensity supported by numerical simulations.
Modeling femtosecond pulse propagation and high harmonics generation in hollow core fibers
Authors: Tosa Valer , Ciriolo Anna Gabriella , Martinez Vazquez Rebeca , Vozzi Caterina , Stagira Salvatore
Published: November 2021

One way to increase the well known low efficiency of high order harmonics generation is to place the gas medium in a hollow core waveguide. The numerical model used to obtain driving and harmonics field configuration along and across the waveguide was developed for an arbitrary gas density profile and arbitrary fiber diameter modulation. The model was tested against experimental measurements and excellent agreement was obtained for the fluorescence emission along the waveguide. We analyse the influence of the diameter modulation which result from the fabrication process on both pulse propagation and on harmonic generation.
Intracellular SERS monitoring of drug release from plasmonic-assisted biosilica nanoparticles
Authors: Tramontano Chiara , Managò Stefano , Delle Cave Donatella , Chianese Giovanna , Lonardo Enza , De Stefano Luca , De Luca Anna Chiara , Rea Ilaria
Published: November 2021

Nanoscale delivery systems have been investigated for therapy due to their advantages, including the sustained delivery of drugs to cells and reduction of systemic toxicity compared to conventional treatments. However, their application is still hampered by experimental challenges, such as the investigation of the drug release in cells rather than in vitro. Here, we describe a hybrid nanoplatform for monitoring the drug release in living colorectal cancer (CRC) cells by Surface-Enhanced Raman Scattering (SERS). Specifically, the anticancer drug Galunisertib is encapsulated in diatomite nanoparticles (DNPs) decorated by gold nanoparticles (AuNPs) and capped by gelatin. The combination of DNP loading capacities with the Raman enhancement of Galunisertib provided by AuNPs enables bio-imaging and drug delivery without using fluorophores or markers, avoiding fluorescence-quenching issues. Thanks to the Raman enhancement of Galunisertib, the drug release profile is monitored and quantified in living cells by SERS with a femtogram scale resolution. When the gelatin shell is digested by proteases, Galunisertib is released and its SERS spectrum decreases, allowing real-time quantification in CRC cells. The therapeutic efficiency of the Galunisertib delivery platform offers an alternative route for lowering drug dose and toxicity.
In vitro Inhibitory Action of the Essential Oils of Origanum
Vulgare and Rosmarinus Officinalis against Aspergillus
Fumigatus
Authors: Monteiro Antonia Carolina Melo , Drame Aminata Doucoure , Nascimento Francisca Melo , Miranda-Vilela Ana Luisa , Lima Alexandre Vasconcelos , da Silva Mirra Angelina Neres , Ribeiro Ieler Ferreira
Published: November 2021

Aspergillus fumigatus is the main etiological agent of aspergillosis.
Considering azole antifungal drug resistance in A. fumigatus, which
compromises treatment, new alternatives are needed. Among them, essential oils
(EOs) can be an alternative treatment, having shown positive results in
inhibiting phytopathogenic fungi in vitro. We aimed to determine the
in vitro antifungal activity of Origanum vulgare L. subsp.
hirtum (Link) (oregano) and Rosmarinus officinalis L.
(rosemary) EOs alone and in association (O. vulgare+R.
officinalis) against A. fumigatus. EOs were analyzed by gas
chromatography (GC-FID and GC/MS systems), and analyses showed that the
major components of O. vulgare EO were carvacrol (67.8%),
p-cymene (14.8%), and thymol (3.9%); for R. officinalis,
they were the monoterpenes 1,8-cineole (49.1%), camphor (18.1%)
and α-pinene (8.1). For biological assays, five EO concentrations, 0.2;
0.4; 0.6; 0.8 and 1.0%, were used in disk diffusion and agar dilution
tests for 21 days. In disk diffusion, O. vulgare EO alone and in
association (O. vulgare+R. officinalis) showed fungicidal
activity at all concentrations. In agar dilution, inhibitory action was
demonstrated from 0.6% for O. vulgare EO and in association
(O. vulgare+R. officinalis). R. officinalis EO
at 1.0% showed no fungal growth, determining the minimum inhibitory
concentration (MIC). The present study demonstrated inhibitory actions of O.
vulgare and R. officinalis EOs in A. fumigatus. GC
analyses corroborated the literature regarding their antibacterial and
antifungal effects. However, further in vitro and in vivo studies
are needed to evaluate EOs as alternative antifungals for treating
aspergillosis.
Development of a Standardized Semantic Feature-Based Reporting
Proforma for Intraoperative Ultrasound Findings in Brain Tumors and Application
in High-Grade Gliomas – A Preliminary Study
Authors: Shetty Prakash , Singh Vikas Kumar , Choudhari Amit , Moiyadi Aliasgar V
Published: November 2021

Purpose A semantic feature-based reporting proforma for intraoperative
ultrasound findings in brain tumors was devised to standardize reporting. It was
applied as a pilot study on a cohort of histologically confirmed high-grade
supratentorial gliomas (Grade 3 and 4) for internal validation.

Materials and Methods This intraoperative semantic ultrasound proforma was
used to evaluate 3D ultrasound volumes using Radiant DICOM software by 3
surgeons. The ultrasound semantic features were correlated with histological
features like tumor grade, IDH status, and MIB index.

Results 68 patients were analyzed using the semantic proforma. Irregular
crenated was the most common margin (63.2%) and lesions were
heterogeneously hyperechoic (95.6%). Necrosis was commonly seen and
noted as single (67.6%) or multiple (13.2%) in over 80%
cases. A separate perilesional zone, which was predominantly hyperechoic in
41.8% and both hypo and hyperechoic in 12.7%, could be
identified in 54.5% of cases. Grade 4 tumors were more likely to have an
irregular crenated margin (71.2%) with a single large area of necrosis,
while Grade 3 tumors were likely to have smooth (31.3%) or
non-characterizable margins (31.2%) with no or multiple areas of
necrosis. IDH-negative tumors were more likely to have a single large focus of
necrosis. Among the GBMs (52 cases), MIB labelling index of>15%
was associated with poorly delineated, uncharacterizable margins, when compared
with MIB labelling index<15% (23.5 vs. 0%),
(p=0.046).

Conclusion A detailed semantic proforma was developed for brain tumors and
was internally validated. A few ultrasound sematic features were identified
correlating with histological features in high-grade gliomas. It will require
further external validation for refinement and acceptability.
Osteoporosis and Rheumatoid Arthritis-Diagnosis, Diagnostics and Therapy
Authors: Buehring Bjoern , Thomasius Friederike , Schultz Katharina , Maus Uwe
Published: November 2021

Many inflammatory rheumatic diseases are associated with an increased fracture risk. Causes include the pro-inflammatory cytokines which are elevated in these diseases, reduced mobility and physical activity often caused by joint pain, and medications that negatively affect bone quality. Osteoporosis, the loss of bone mass and structure is the result. This review article summarizes the current diagnostic and therapeutic osteoporosis recommendations for patients with rheumatoid arthritis. It should be emphasized that early measures for the detection and treatment of osteoporosis are particularly important, since the risk factor constellation often present in this patient population leads to a relatively high imminent fracture risk at the beginning of the disease and the start of glucocorticoid therapy. Treatment initiations as early as possible with effective control of inflammatory activity is therefore essential to reduce the risk of osteoporosis. The administration of glucocorticoids should be reduced as far as the clinical context allows. Fracture risk should be assessed when the RA diagnosis is made and in regular intervals thereafter. Osteoporosis medication should be initiated based on the overall fracture risk. The choice of medication is based on the particular risk and indication. The basis of therapy is an adequate intake of vitamin D and calcium and adapted physical activity
Hausärztliche Einstellungen, Vorgehensweisen und Herausforderungen bei der Unterstützung pflegender Angehöriger – Ergebnisse einer Befragung von Allgemeinmediziner*innen
Authors: Wangler Julian , Jansky Michael
Published: November 2021

Hintergrund Hausärzt*innen gelten als gut geeignet, wenn es darum geht, die Informations- und Betreuungsbedürfnisse pflegender Angehöriger zu adressieren. Ziel der vorliegenden Studie ist es, eine Bestandsaufnahme zu leisten, wie Hausärzt*innen ihre Möglichkeiten, pflegende Personen zu unterstützen, einschätzen, welche Schwerpunkte sie setzen und inwieweit sie Herausforderungen erleben.

Methoden Mittels Online-Befragung mit schriftlich-postalischem Anschreiben wurden zwischen Februar und Juni 2021 insgesamt 3556 Hausärzt*innen in Baden-Württemberg, Hessen und Rheinland-Pfalz befragt. Aufgrund des explorativen Ansatzes der Studie erfolgte ausschließlich eine deskriptive Datenanalyse.

Ergebnisse 68 % der Befragten haben häufig mit pflegenden Angehören zu tun; 77 % halten die Hausarztpraxis als primäre Anlaufstelle für Pflegende und die Pflegekoordination für gut geeignet. Verbreitet kommen Betreuungssituationen zustande, indem Angehörige auf Hausärzt*innen zugehen (89 %). Häufige Inhalte betreffen eine Verschlechterung der Pflegesituation (75 %) und eine Veränderung des Pflegebedarfs (84 %); Beratungsgespräche in der Anfangsphase der Pflege sind seltener (40 %). Bei der Wahrnehmung von Bedürfnissen Pflegender und der Prioritätensetzung zeigen sich Unterschiede zwischen urbanen und ländlichen Ärzt*innen. Landärzt*innen gewichten eine proaktive und psychosoziale Betreuung stärker, wohingegen Ärzt*innen in städtischen Regionen vermehrt auf das Facharzt- und Hilfsnetzwerk setzen. Hausärzt*innen erleben diverse Herausforderungen bei der Betreuung Pflegender, darunter die zeitnahe Organisation passender Entlastungsangebote (87 %), die Vermittlung zu geeigneten Hilfsangeboten (79 %) oder die frühzeitige Identifizierung informeller Pflegepersonen (59 %).

Schlussfolgerung Die Hausarztpraxis kann eine zentrale Rolle bei der Unterstützung pflegender Angehöriger spielen. Pflegende sollten frühzeitig vom Praxisteam angesprochen und konsequent an Hilfs- und Unterstützungsangebote verwiesen werden. Zur effektiven Unterstützung einer gelingenden Pflege ist es wichtig, in der triadischen Konstellation die Bedürfnisse Pflegender und Gepflegter gleichermaßen zu berücksichtigen.