bluuebunny/crossref_metadata_2025 huggingface dataset:
Trivial and nontrivial error sources account for misidentification of protein partners in mutual information approaches
Authors: Pontes Camila , Andrade Miguel , Fiorote José , Treptow Werner
Published: March 2021

The problem of finding the correct set of partners for a given pair of interacting protein families based on multi-sequence alignments (MSAs) has received great attention over the years. Recently, the native contacts of two interacting proteins were shown to store the strongest mutual information (MI) signal to discriminate MSA concatenations with the largest fraction of correct pairings. Although that signal might be of practical relevance in the search for an effective heuristic to solve the problem, the number of MSA concatenations with near-native MI is large, imposing severe limitations. Here, a Genetic Algorithm that explores possible MSA concatenations according to a MI maximization criteria is shown to find degenerate solutions with two error sources, arising from mismatches among (i) similar and (ii) non-similar sequences. If mistakes made among similar sequences are disregarded, type-(i) solutions are found to resolve correct pairings at best true positive (TP) rates of 70%—far above the very same estimates in type-(ii) solutions. A machine learning classification algorithm helps to show further that differences between optimized solutions based on TP rates are not artificial and may have biological meaning associated with the three-dimensional distribution of the MI signal. Type-(i) solutions may therefore correspond to reliable results for predictive purposes, found here to be more likely obtained via MI maximization across protein systems having a minimum critical number of amino acid contacts on their interaction surfaces (N > 200).
Social media language of healthcare super-utilizers
Authors: Guntuku Sharath Chandra , Klinger Elissa V. , McCalpin Haley J. , Ungar Lyle H. , Asch David A. , Merchant Raina M.
Published: March 2021

An understanding of healthcare super-utilizers’ online behaviors could better identify experiences to inform interventions. In this retrospective case-control study, we analyzed patients’ social media posts to better understand their day-to-day behaviors and emotions expressed online. Patients included those receiving care in an urban academic emergency department who consented to share access to their historical Facebook posts and electronic health records. Super-utilizers were defined as patients with more than six visits to the Emergency Department (ED) in a year. We compared posts by super-utilizers with a matched group using propensity scoring based on age, gender and Charlson comorbidity index. Super-utilizers were more likely to post about confusion and negativity (D = .65, 95% CI-[.38, .95]), self-reflection (D = .63 [.35, .91]), avoidance (D = .62 [.34, .90]), swearing (D = .52 [.24, .79]), sleep (D = .60 [.32, .88]), seeking help and attention (D = .61 [.33, .89]), psychosomatic symptoms, (D = .49 [.22, .77]), self-agency (D = .56 [.29, .85]), anger (D = .51, [.24, .79]), stress (D = .46, [.19, .73]), and lonely expressions (D = .44, [.17, .71]). Insights from this study can potentially supplement offline community care services with online social support interventions considering the high engagement of super-utilizers on social media.
Neurocognitive modeling of latent memory processes reveals reorganization of hippocampal-cortical circuits underlying learning and efficient strategies
Authors: Supekar Kaustubh , Chang Hyesang , Mistry Percy K. , Iuculano Teresa , Menon Vinod
Published: March 2021

Efficient memory-based problem-solving strategies are a cardinal feature of expertise across a wide range of cognitive domains in childhood. However, little is known about the neurocognitive mechanisms that underlie the acquisition of efficient memory-based problem-solving strategies. Here we develop, to the best of our knowledge, a novel neurocognitive process model of latent memory processes to investigate how cognitive training designed to improve children’s problem-solving skills alters brain network organization and leads to increased use and efficiency of memory retrieval-based strategies. We found that training increased both the use and efficiency of memory retrieval. Functional brain network analysis revealed training-induced changes in modular network organization, characterized by increase in network modules and reorganization of hippocampal-cortical circuits. Critically, training-related changes in modular network organization predicted performance gains, with emergent hippocampal, rather than parietal cortex, circuitry driving gains in efficiency of memory retrieval. Our findings elucidate a neurocognitive process model of brain network mechanisms that drive learning and gains in children’s efficient problem-solving strategies.
De novo histidine biosynthesis protects Mycobacterium tuberculosis from host IFN-γ mediated histidine starvation
Authors: Dwivedy Abhisek , Ashraf Anam , Jha Bhavya , Kumar Deepak , Agarwal Nisheeth , Biswal Bichitra K.
Published: March 2021

Intracellular pathogens including Mycobacterium tuberculosis (Mtb) have evolved with strategies to uptake amino acids from host cells to fulfil their metabolic requirements. However, Mtb also possesses de novo biosynthesis pathways for all the amino acids. This raises a pertinent question- how does Mtb meet its histidine requirements within an in vivo infection setting? Here, we present a mechanism in which the host, by up-regulating its histidine catabolizing enzymes through interferon gamma (IFN-γ) mediated signalling, exerts an immune response directed at starving the bacillus of intracellular free histidine. However, the wild-type Mtb evades this host immune response by biosynthesizing histidine de novo, whereas a histidine auxotroph fails to multiply. Notably, in an IFN-γ−/− mouse model, the auxotroph exhibits a similar extent of virulence as that of the wild-type. The results augment the current understanding of host-Mtb interactions and highlight the essentiality of Mtb histidine biosynthesis for its pathogenesis.
Targeted volumetric single-molecule localization microscopy of defined presynaptic structures in brain sections
Authors: Pauli Martin , Paul Mila M. , Proppert Sven , Mrestani Achmed , Sharifi Marzieh , Repp Felix , Kürzinger Lydia , Kollmannsberger Philip , Sauer Markus , Heckmann Manfred , Sirén Anna-Leena
Published: March 2021

Revealing the molecular organization of anatomically precisely defined brain regions is necessary for refined understanding of synaptic plasticity. Although three-dimensional (3D) single-molecule localization microscopy can provide the required resolution, imaging more than a few micrometers deep into tissue remains challenging. To quantify presynaptic active zones (AZ) of entire, large, conditional detonator hippocampal mossy fiber (MF) boutons with diameters as large as 10 µm, we developed a method for targeted volumetric direct stochastic optical reconstruction microscopy (dSTORM). An optimized protocol for fast repeated axial scanning and efficient sequential labeling of the AZ scaffold Bassoon and membrane bound GFP with Alexa Fluor 647 enabled 3D-dSTORM imaging of 25 µm thick mouse brain sections and assignment of AZs to specific neuronal substructures. Quantitative data analysis revealed large differences in Bassoon cluster size and density for distinct hippocampal regions with largest clusters in MF boutons.
Vitamin D upregulates the macrophage complement receptor immunoglobulin in innate immunity to microbial pathogens
Authors: Small Annabelle G. , Harvey Sarah , Kaur Jaspreet , Putty Trishni , Quach Alex , Munawara Usma , Perveen Khalida , McPhee Andrew , Hii Charles S. , Ferrante Antonio
Published: March 2021

Vitamin D deficiency remains a global concern. This ‘sunshine’ vitamin is converted through a multistep process to active 1,25-dihydroxyvitamin D3 (1,25D), the final step of which can occur in macrophages. Here we demonstrate a role for vitamin D in innate immunity. The expression of the complement receptor immunoglobulin (CRIg), which plays an important role in innate immunity, is upregulated by 1,25D in human macrophages. Monocytes cultured in 1,25D differentiated into macrophages displaying increased CRIg mRNA, protein and cell surface expression but not in classical complement receptors, CR3 and CR4. This was associated with increases in phagocytosis of complement opsonised Staphylococcus aureus and Candida albicans. Treating macrophages with 1,25D for 24 h also increases CRIg expression. While treating macrophages with 25-hydroxyvitamin D3 does not increase CRIg expression, added together with the toll like receptor 2 agonist, triacylated lipopeptide, Pam3CSK4, which promotes the conversion of 25-hydroxyvitamin D3 to 1,25D, leads to an increase in CRIg expression and increases in CYP27B1 mRNA. These findings suggest that macrophages harbour a vitamin D-primed innate defence mechanism, involving CRIg.
Kindlin-2 mediates mechanotransduction in bone by regulating expression of Sclerostin in osteocytes
Authors: Qin Lei , Fu Xuekun , Ma Jing , Lin Manxia , Zhang Peijun , Wang Yishu , Yan Qinnan , Tao Chu , Liu Wen , Tang Bin , Chen Di , Bai Xiaochun , Cao Huiling , Xiao Guozhi
Published: March 2021

Osteocytes act as mechanosensors in bone; however, the underlying mechanism remains poorly understood. Here we report that deleting Kindlin-2 in osteocytes causes severe osteopenia and mechanical property defects in weight-bearing long bones, but not in non-weight-bearing calvariae. Kindlin-2 loss in osteocytes impairs skeletal responses to mechanical stimulation in long bones. Control and cKO mice display similar bone loss induced by unloading. However, unlike control mice, cKO mice fail to restore lost bone after reloading. Osteocyte Kindlin-2 deletion impairs focal adhesion (FA) formation, cytoskeleton organization and cell orientation in vitro and in bone. Fluid shear stress dose-dependently increases Kindlin-2 expression and decreases that of Sclerostin by downregulating Smad2/3 in osteocytes; this latter response is abolished by Kindlin-2 ablation. Kindlin-2-deficient osteocytes express abundant Sclerostin, contributing to bone loss in cKO mice. Collectively, we demonstrate an indispensable novel role of Kindlin-2 in maintaining skeletal responses to mechanical stimulation by inhibiting Sclerostin expression during osteocyte mechanotransduction.
Spin-texture-driven electrical transport in multi-Q antiferromagnets
Authors: Seo Soonbeom , Hayami Satoru , Su Ying , Thomas Sean M. , Ronning Filip , Bauer Eric D. , Thompson Joe D. , Lin Shi-Zeng , Rosa Priscila F. S.
Published: March 2021

Unusual magnetic textures can be stabilized inf-electron materials due to the interplay between competing magnetic interactions, complex Fermi surfaces, and crystalline anisotropy. Here we investigate CeAuSb2, anf-electron incommensurate antiferromagnet hosting both single-Qand double-Qspin textures as a function of magnetic fields (H) applied along thecaxis. Experimentally, we map out the field-temperature phase diagram via electrical resistivity and thermal expansion measurements. Supported by calculations of a Kondo lattice model, we attribute the puzzling magnetoresistance enhancement in the double-Qphase to the localization of the electronic wave functions caused by the incommensurate magnetic texture.
What are the traits of a social-ecological system: towards a framework in support of urban sustainability
Authors: Andersson Erik , Haase Dagmar , Anderson Pippin , Cortinovis Chiara , Goodness Julie , Kendal Dave , Lausch Angela , McPhearson Timon , Sikorska Daria , Wellmann Thilo
Published: March 2021

To ensure that cities and urban ecosystems support human wellbeing and overall quality of life we need conceptual frameworks that can connect different scientific disciplines as well as research and practice. In this perspective, we explore the potential of a traits framework for understanding social-ecological patterns, dynamics, interactions, and tipping points in complex urban systems. To do so, we discuss what kind of framing, and what research, that would allow traits to (1) link the sensitivity of a given environmental entity to different globally relevant pressures, such as land conversion or climate change to its social-ecological consequences; (2) connect to human appraisal and diverse bio-cultural sense-making through the different cues and characteristics people use to detect change or articulate value narratives, and (3) examine how and under what conditions this new approach may trigger, inform, and support decision making in land/resources management at different scales.
Fractional crystallization causes the iron isotope contrast between mid-ocean ridge basalts and abyssal peridotites
Authors: Chen Yanhong , Niu Yaoling , Duan Meng , Gong Hongmei , Guo Pengyuan
Published: March 2021

The iron isotope contrast between mid-ocean ridge basalts and abyssal peridotites is far greater than can be explained by mantle melting alone. Here we investigate a suite of mid-ocean ridge magma chamber rocks sampled by the Ocean Drilling Project Hole 735B in the Atlantis Bank of the Indian Ocean. We report major and trace element geochemistry from these rocks and measure their iron isotope compositions to investigate the potential role of fractional crystallization during melt evolution. We observe a large range of δ56Fe that defines a significant inverse curvilinear correlation with bulk rock MgO/FeOT. These data confirm that δ56Fe in the melt increases as fractional crystallization proceeds but, contrary to expectation, δ56Fe continues to increase even when oxides begin to crystallize. We conclude that iron isotope fractionation through fractional crystallization during the evolution of mid-ocean ridge basalts from abyssal peridotites reconciles the disparity in isotopic compositions between these two lithologies.
Selective enrichment and metagenomic analysis of three novel comammox Nitrospira in a urine-fed membrane bioreactor
Authors: Li Jiyun , Hua Zheng-Shuang , Liu Tao , Wang Chengwen , Li Jie , Bai Ge , Lücker Sebastian , Jetten Mike S M , Zheng Min , Guo Jianhua
Published: March 2021

The discovery of complete ammonia-oxidizing (comammox) Nitrospira has added an important new process to the microbial nitrogen cycle. While comammox Nitrospira have been detected in various ecosystems, only few studies have achieved their enrichment over other canonical nitrifiers. Here, we obtained a selective enrichment of comammox Nitrospira in a urine-fed membrane bioreactor in less than 200 days. By using 16S rRNA gene amplicon sequencing and quantitative PCR of the functional marker gene amoA, we observed a dominance (up to 30% relative abundance) of comammox Nitrospira over ammonia-oxidizing bacteria and archaea. Furthermore, the complete genomes of three new clade A comammox Nitrospira were recovered by metagenomics. These three strains were divergent from previously reported comammox species according to comparative genome and amoA-based analyses. In addition to the key genes for ammonia and nitrite oxidation, the three recovered genomes contained a complete urea utilization pathway. Our findings suggest that the urea present in the urine media played a significant role in the selective enrichment of these novel comammox Nitrospira, and support the diversity and versatility of their metabolism.
Fine-scale sampling unveils diazotroph patchiness in the South Pacific Ocean
Authors: Benavides Mar , Conradt Louis , Bonnet Sophie , Berman-Frank Ilana , Barrillon Stéphanie , Petrenko Anne , Doglioli Andrea
Published: March 2021

Diazotrophs are important contributors to nitrogen availability in the ocean. Oceanographic cruise data accumulated over the past three decades has revealed a heterogeneous distribution of diazotroph species at regional to global scales. However, dynamic fine-scale physical structures likely affect the distribution of diazotrophs at smaller spatiotemporal scales. The interaction between fine-scale ocean dynamics and diazotrophs remains poorly understood due to typically insufficient spatiotemporal sampling resolution and the lack of parallel detailed physical studies. Here we show the distribution of five groups of diazotrophs in the South Pacific at an unprecedented resolution of 7–16 km. We find a patchy distribution of diazotrophs, with each group being differentially affected by parameters describing fine-scale physical structures. The observed variability in species abundance and distribution would be masked by a coarser sampling resolution, highlighting the need to consider fine-scale physics to resolve the distribution of diazotrophs in the ocean.
Phenolic acid-degrading Paraburkholderia prime decomposition in forest soil
Authors: Wilhelm Roland C , DeRito Christopher M , Shapleigh James P , Madsen Eugene L , Buckley Daniel H
Published: March 2021

Plant-derived phenolic acids are catabolized by soil microorganisms whose activity may enhance the decomposition of soil organic carbon (SOC). We characterized whether phenolic acid-degrading bacteria enhance SOC mineralization in forest soils when primed with 13C-labeled p-hydroxybenzoic acid (pHB). We further tested whether pHB-induced priming could explain differences in SOC content among mono-specific tree plantations in a 70-year-old common garden experiment. pHB addition primed significant losses of SOC (3–13 µmols C g−1 dry wt soil over 7 days) compared to glucose, which reduced mineralization (-3 to -8 µmols C g−1 dry wt soil over 7 days). The principal degraders of pHB were Paraburkholderia and Caballeronia in all plantations regardless of tree species or soil type, with one predominant phylotype (RP11ASV) enriched 23-fold following peak pHB respiration. We isolated and confirmed the phenolic degrading activity of a strain matching this phylotype (RP11T), which encoded numerous oxidative enzymes, including secretion signal-bearing laccase, Dyp-type peroxidase and aryl-alcohol oxidase. Increased relative abundance of RP11ASV corresponded with higher pHB respiration and expression of pHB monooxygenase (pobA), which was inversely proportional to SOC content among plantations. pobA expression proved a responsive measure of priming activity. We found that stimulating phenolic-acid degrading bacteria can prime decomposition and that this activity, corresponding with differences in tree species, is a potential mechanism in SOC cycling in forests. Overall, this study highlights the ecology and function of Paraburkholderia whose associations with plant roots and capacity to degrade phenolics suggest a role for specialized bacteria in the priming effect.
Dimeric lipo-α/sulfono-γ-AA hybrid peptides as broad-spectrum antibiotic agents
Authors: Wei Lulu , Gao Ruixuan , Wang Minghui , Wang Yafeng , Shi Yan , Gu Meng , Cai Jianfeng
Published: March 2021

We report the design and investigation of a class of short dimeric antimicrobial lipo-α/sulfono-γ-AA hybrid peptides by mimicking the mechanism of action of host-defense peptides.
MOF-derived Co/Cu-embedded N-doped carbon for trifunctional ORR/OER/HER catalysis in alkaline media
Authors: Macedo Andrade Angela , Liu Ziqi , Grewal Simranjit , Nelson Art J. , Nasef Ziad , Diaz Gerardo , Lee Min Hwan
Published: March 2021

Bimetallic Co/Cu-embedded N-doped carbon derived from metal–organic framework for trifunctional electrocatalysis.
Electrospinning nanofibrous graft preparation and wound healing studies using ZnO nanoparticles and glucosamine loaded with poly(methyl methacrylate)/polyethylene glycol
Authors: Balakrishnan Suganya Bharathi , Alam Manawwer , Ahmad Naushad , Govindasamy Manikandan , Kuppu Sakthivelu , Thambusamy Stalin
Published: March 2021

As wound dressing materials, electrospun nanofibrous scaffolds have a lot of promise. Electrospun nanofibrous scaffolds in combination with ZnO nanoparticles have antimicrobial and antioxidant properties, making electrospinning a successful technique for wound dressings.
Modulation of MoTe2/MoS2 van der Waals heterojunctions for multifunctional devices using N2O plasma with an opposite doping effect
Authors: Xie Yuan , Wu Enxiu , Fan Shuangqing , Geng Guangyu , Hu Xiaodong , Xu Linyan , Wu Sen , Liu Jing , Zhang Daihua
Published: March 2021

We developed a highly effective N2O plasma process to treat MoTe2/MoS2 heterojunctions. This allowed us to adjust the hole and electron concentrations in the two materials independently and simultaneously through a single-step treatment.
The inhibition of Mpro, the primary protease of COVID-19, byPoria cocosand its active compounds: a network pharmacology and molecular docking study
Authors: Wu Zhimin , Chen Xiaoxue , Ni Weiju , Zhou Danshui , Chai Shanshan , Ye Weile , Zhang Zhengpu , Guo Yuanqiang , Ren Liping , Zeng Yu
Published: March 2021

The inhibition of Mpro, the primary protease of COVID-19, byPoria cocos.
Ligand-assisted solid phase synthesis of mixed-halide perovskite nanocrystals for color-pure and efficient electroluminescence
Authors: Solari Simon F. , Kumar Sudhir , Jagielski Jakub , Kubo Nikolas M. , Krumeich Frank , Shih Chih-Jen
Published: March 2021

We have developed a new post-synthetic approach, ligand-assisted solid phase synthesis (LASPS), to tune the optical properties of colloidal methylammonium lead halide perovskite nanocrystals with color-pure electroluminescence.
A stable well-defined copper hydride cluster consolidated with hemilabile phosphines
Authors: Yuan Shang-Fu , Luyang Heng-Wang , Lei Zhen , Wan Xian-Kai , Li Jiao-Jiao , Wang Quan-Ming
Published: March 2021

Facile preparation of a stable Stryker-type copper hydride with excellent stability and hydrogenation efficiency is realized with hemilabile phosphines.
A rechargeable aqueous proton battery based on a dipyridophenazine anode and an indium hexacyanoferrate cathode
Authors: Qiao Jun , Qin Meng , Shen Yong-Miao , Cao Jianyu , Chen Zhidong , Xu Juan
Published: March 2021

A high-performance aqueous proton battery is fabricated by pairing a dipyridophenazine anode with an indium hexacyanoferrate cathode in a pure H2SO4 electrolyte.
Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules
Authors: Veljković Ivana S. , Kretić Danijela S. , Veljković Dušan Ž.
Published: March 2021

Combined crystallographic and quantum chemical study was performed to reveal the nature of selenium–selenium interactions in the crystal structures of organoselenium compounds.
Structural diversity and magnetic properties of six ferrocenyl monocarboxylate Mn(ii), Ni(ii) and Co(ii) complexes with 1D aqua, carboxyl or dinuclear hydroxyl bridges
Authors: Khan Misbha Rafiq , Niu Xiaoge , Chen Tianling , Liu Yan , Liu Zhongyi , Liu Bin , Zhang Yuxia , Li Jinpeng
Published: March 2021

Six ferrocenyl monocarboxylate Mn(ii), Ni(ii) and Co(ii) complexes with different types of magnetic coupling bridges were synthesized successfully. 1–6 display intriguing structure diversity and magnetic properties.
Orientation of motion of a flat folding nano-swimmer in soft matter
Authors: Teboul Victor , Ciobotarescu Simona
Published: March 2021

We report the orientation of motion of a butterfly-like molecular motor moving in soft matter as a function of its aperture angle Θ.
CRASY: correlated rotational alignment spectroscopy of pyridine. The rotational Raman spectrum of pyridine and asymmetric fragmentation of pyridine dimer cations
Authors: Lee Jong Chan , Özer Begüm Rukiye , Schultz Thomas
Published: March 2021

High-resolution mass-correlated rotational Raman spectroscopy of pyridine and its dimer characterized the monomer structure and revealed asymmetric fragmentation in the dimer cation.
The role of the shell in core–shell-structured La-doped NaTaO3 photocatalysts
Authors: Sudrajat Hanggara , Kitta Mitsunori , Ito Ryota , Yoshida Tomoko , Katoh Ryuzi , Ohtani Bunsho , Ichikuni Nobuyuki , Onishi Hiroshi
Published: March 2021

Unraveling the nanoarchitecture–photoactivity relationship of core–shell-structured La-doped NaTaO3 to tune the surface features, spatial distribution of dopants, and hence water splitting activity.
Suzuki–Miyaura cross-coupling of esters by selective O–C(O) cleavage mediated by air- and moisture-stable [Pd(NHC)(μ-Cl)Cl]2precatalysts: catalyst evaluation and mechanism
Authors: Yang Shiyi , Zhou Tongliang , Poater Albert , Cavallo Luigi , Nolan Steven P. , Szostak Michal
Published: March 2021

A combined experimental and DFT study on the acyl Suzuki–Miyaura cross-coupling of aryl esters mediated by [Pd(NHC)(μ-Cl)Cl]2.
A unique series of chromium(iii) mono-alkynyl complexes supported by tetraazamacrocycles
Authors: Schuman Ashley J. , Robey Sarah F. T. , Judkins Eileen C. , Zeller Matthias , Ren Tong
Published: March 2021

Aiming for donor–bridge–acceptor dyads based on dissymmetric bis-alkynyl CrIII complexes, a high yield synthetic route for mono-alkynyl CrIII complexes has been developed.
Biomolecular corona formation on CuO nanoparticles in plant xylem fluid
Authors: Borgatta Jaya R. , Lochbaum Christian A. , Elmer Wade H. , White Jason C. , Pedersen Joel A. , Hamers Robert J.
Published: March 2021

CuO nanoparticles selectively remove proteins from Cucurbita pepo (pumpkin) xylem to form a nanoparticle corona.
Myricetin improves metabolic outcomes but not cognitive deficit associated to metabolic syndrome in male mice
Authors: Coêlho Caio Fernando Ferreira , Souza Ivana Letícia Santos , Chagas Vinicyus Teles , Ribeiro Nathalee Liberal Xavier , Pinto Bruno Araújo Serra , França Lucas Martins , Paes Antonio Marcus de Andrade
Published: March 2021

MSG-obese mice treated with myricetin (50 mg kg−1 day−1, 45-day) improved serum glucolipid profile, restored insulin sensitivity, reverted steatosis, recuperated low thigmotaxis and exploratory behavior, but did not improve the cognitive deficit.
Beneficial effects of natural compounds on experimental liver ischemia-reperfusion injury
Authors: Dossi Camila G. , Vargas Romina G. , Valenzuela Rodrigo , Videla Luis A.
Published: March 2021

Liver ischemia-reperfusion injury severely compromises the organ functionality, whose underlying mechanisms involve cellular and molecular interrelated processes leading to the development of an excessive inflammatory response.
Electrooxidative tandem cyclization of N-propargylanilines with sulfinic acids for rapid access to 3-arylsulfonylquinoline derivatives
Authors: Liu Jie , Wang Min , Li Laiqiang , Wang Lei
Published: March 2021

An environmentally friendly electrochemical protocol for cyclization has been developed, which offers rapid access to structurally functional 3-arylsulfonylquinoline derivatives.
Furil-based ionic small molecules for green-emitting non-doped LECs with improved color purity
Authors: John Jino C. , Shanmugasundaram Kanagaraj , Brahmmananda Rao C. V. S. , Gopakumar Gopinadhanpillai , Choe Youngson
Published: March 2021

Two novel furil-based small molecules FlBzPy and FlThPy were designed and synthesized with simple synthetic procedures for the first time for the LEC application.
Paper-based DNA sensor enabling colorimetric assay integrated with smartphone for human papillomavirus detection
Authors: Naorungroj Sarida , Teengam Prinjaporn , Vilaivan Tirayut , Chailapakul Orawon
Published: March 2021

A colorimetric paper-based DNA sensor that relies on the inhibition of PNA-induced AuNPs aggregation was combined with a simple smartphone readout for the point-of-care detection of HPV type 16 DNA.
Trinuclear cationic silver nanoclusters based-on bis-(phosphine) ligands and stabilized by CF3SO3−anions
Authors: Han Chu-Xia , Shao Zi-Mo , Li Li , Zhou Kun , Xue Chun-Hui , Chen Bao-Kuan , Ji Jiu-Yu , Bi Yan-Feng
Published: March 2021

Three trinuclear cationic silver nanoclusters based-on bis-(phosphine) ligands and stabilized by CF3SO3−anions, displayed excellent photocurrent responses and electrochemical properties.
Schiff base-functionalized silatrane-based receptor as a potential chemo-sensor for the detection of Al3+ ions
Authors: Singh Gurjaspreet , Priyanka  , Singh Akshpreeet , Satija Pinky , Sushma  , Pawan  , Mohit  , Singh Jandeep , Singh Jasbhinder
Published: March 2021

Excess Al3+ ions are considered toxic to living organisms.
The self-assembly of single chain Janus nanoparticles from azobenzene-containing block copolymers and reversible photoinduced morphology transitions
Authors: Wen Wei , Chen Aihua
Published: March 2021

Azobenzene-containing liquid crystalline single chain Janus nanoparticles (LC-SCJNPs) were employed as building blocks to construct assemblies showing a reversible photoinduced morphology transition.
Spatial charge separation and high-index facet dependence in polyhedral Cu2O type-II surface heterojunctions for photocatalytic activity enhancement
Authors: Zhang Xin , Sun Shaodong , Cui Jie , Yang Man , Zhang Qiao , Xiao Peng , Li Jiandong , Yang Qing , Liang Shuhua
Published: March 2021

Polyhedral 30-faceted Cu2O microcrystal exposed with a {332}–{001} type-II surface heterojunction was synthesized, which displayed an efficient spatial charge separation and high-index facet dependence for photocatalytic activity enhancement.
Reversing the systemic biotoxicity of nanomaterials by downregulating ROS-related signaling pathways in the multi-organs of Zebrafish embryos
Authors: Zheng Bin , Guo Mingming , Song Xin , Miao Yaodong , Pang Meijun , Ming Dong
Published: March 2021

PEG camouflaged CdSe QDs can effectively reduce the multi-organs toxicity of CdSe QDs by nox4-ROS-p53-caspase-3 mediated apoptosis signaling pathway.
Palladium-catalyzed asymmetric allylic amination of a vinylethylene carbonate with N-heteroaromatics
Authors: Xia Chao , Wang Dong-Chao , Qu Gui-Rong , Guo Hai-Ming
Published: March 2021

Highly enantioselective allylic amination of a vinylethylene carbonate with N-heteroaromatics is enabled by asymmetric palladium catalysis for the synthesis of chiral acyclic nucleosides and isonucleosides.
The ammoxidation of alcohols over heterogeneous catalysts for the green synthesis of nitriles
Authors: Qi Zhijie , Hu Chaoning , Zhong Youwei , Cai Chun , Lu Guo-Ping
Published: March 2021

This is the first review on the ammoxidation of alcohols over heterogeneous catalysts, in which issues and potential solutions are demonstrated.
Pd(ii)-Catalyzed asymmetric intramolecular arylation of unbiased methylene C(sp3)–H bonds using readily accessible 3,3′-F2-BINOL as a chiral ligand
Authors: Jiang Meng-Xue , Yang Xu , Han Ye-Qiang , Zhou Tao , Xu Xue-Tao , Zhang Kun , Shi Bing-Feng
Published: March 2021

Pd(ii)-Catalyzed asymmetric intramolecular methylene C(sp3)–H arylation using readily accessible 3,3′-F2-BINOL as a ligand is reported.
Ligand-free copper-catalyzed C(sp3)–H imidation of aromatic and aliphatic methyl sulfides with N-fluorobenzenesulfonimide
Authors: Wang Si-Chang , Feng Ming-Nan , Ji Yue , Han Wei-Wei , Ke Cong-Yu , Zhang Qun-Zheng , Zhang Xun-Li
Published: March 2021

A novel and efficient process for ligand-free C(sp3)–H amination of aromatic and aliphatic methyl sulfides with N-fluorobenzenesulfonimide catalyzed by copper catalysts was developed.
Adaptive response by an electrolyte: resilience to electron losses in a dye-sensitized porous photoanode
Authors: Houle Frances A.
Published: March 2021

Interfacial electrolyte reactions in the pores of a photoanode consume electrons. The losses are offset by compensating solution-phase reactions that generate I− locally, and promote efficient dye cycling and photocurrent generation.
Single-molecule analysis of interaction between p53TAD and MDM2 using aerolysin nanopores
Authors: Oh Sohee , Lee Mi-Kyung , Chi Seung-Wook
Published: March 2021

Using aerolysin nanopores, we probed protein–protein interaction (PPI) between p53TAD and MDM2 and its modulation by small-molecule PPI inhibitors and p53TAD phosphorylation.
Synthesis of yolk–shell Co3O4/Co1−xRuxO2 microspheres featuring an enhanced electrocatalytic oxygen evolution activity in acidic medium
Authors: Annamalai Abinaya , Shinde Dipak V. , Buha Joka , Marras Sergio , Prato Mirko , Lauciello Simone , De Trizio Luca , Manna Liberato
Published: March 2021

Highly active and stable yolk–shell Co3O4/Co1−xRuxO2 microspheres are developed as an oxygen evolution catalyst in acidic medium.
Precision grain boundary engineering in commercial Bi2Te2.7Se0.3 thermoelectric materials towards high performance
Authors: Li Shuankui , Huang Zhongyuan , Wang Rui , Wang Chaoqi , Zhao Wenguang , Yang Ni , Liu Fusheng , Luo Jun , Xiao Yinguo , Pan Feng
Published: March 2021

Herein, we present a ALD-based grain boundary engineering to enhance the performance of commercial Bi2Te2.7Se0.3 thermoelectric materials by decoupling interrelated thermoelectric parameters.
In Situ exsolved Au nanoparticles from perovskite oxide for efficient epoxidation of styrene
Authors: Gao Yang , Xing Chen , Hu Shuqi , Zhang Shiguo
Published: March 2021

In situ exsolved Au nanoparticles exhibit enhanced activity and stability for styrene epoxidation compared with ex situ deposited ones, attributed to the smaller particle size and stronger support effect.
PEG–PEI-modified gated N-doped mesoporous carbon nanospheres for pH/NIR light-triggered drug release and cancer phototherapy
Authors: Panda Snigdharani , Bhol Chandra Sekhar , Bhutia Sujit Kumar , Mohapatra Sasmita
Published: March 2021

A hybrid nanoparticle consisting of N-doped mesoporous carbon nanospheres as core and thermosensitive PEG–PEI as outer shell shows multiple therapeutic actions such as PTT, PDT and NIR sensitive drug release under single 980 nm laser excitation.
A sandwich-like structural model revealed for quasi-2D perovskite films
Authors: Zheng Fei , Hall Christopher R. , Angmo Dechan , Zuo Chuantian , Rubanov Sergey , Wen Zhenchuan , Bradley Siobhan J. , Hao Xiao-Tao , Gao Mei , Smith Trevor A. , Ghiggino Kenneth P.
Published: March 2021

Quasi-2D perovskite films deposited on hot substrates are shown to possess a sandwich-like, large-n/small-n/large-n phase distribution profile in the orthogonal direction. This structure facilitates both exciton funneling to the film surfaces and efficient charge carrier transport.
The price of anarchy in Tor latency reduction
Authors: Fiems Dieter
Published: March 2021

The expected cell latency for multi‐hop M/D/1 queueing networks in Wardrop equilibrium is calculated. The load is balanced such that no user can benefit from unilaterally changing its routes. The results are applied to a typical snapshot of the Tor anonymity network, for which an efficient approach is devised to calculate the equilibrium routing strategy. For this snapshot, latency in the Wardrop equilibrium is numerically compared with the globally optimal latency and the latency of the original routing method of Tor.
Four‐coil structure using bipolar receiver pad for wireless charging application
Authors: M. Mosammam Behnam , Mirsalim Mojtaba
Published: March 2021

Based on concerns including air pollution, electric vehicles are projected to serve as alternatives to fossil fuel vehicles, and acceptance of electric vehicles has been growing. A conventional wireless charger is considered—following a discussion of its merits and demerits, a new structure is introduced, and its circuit characteristics are developed. The electric and fossil fuel vehicle systems are compared, and the benefits of the new system are thoroughly elaborated. Specifically, this study aims to design a new four‐coil wireless charging structure for electric vehicle applications. A double‐D structure is utilised as the transmitter pad and for the receiver side the bipolar structure is employed. At first, the relations of the energy efficiency as well as current, for both primary and secondary sides, in the conventional bipolar structure, are formalised, and then the same relationships are substantiated for the four‐coil structure and the results are compared. To validate the theoretical results, a 450 W wireless power transfer is fabricated and tested at 85 kHz for the proposed system. The simulation and experimental results show the performance of the proposed structure.
Raus aus den Einrichtungen – Gemeinwesenorientierte Ergotherapie in der Lehre
Authors: Kranz Florence
Published: March 2021

Als relativ neues Praxisfeld erweitert die Gemeinwesenorientierung das klassische Selbstverständnis von Ergotherapie. Damit gehört sie unbedingt in die Ausbildung, findet Monika Mayer. In ihrer Bachelorarbeit entwickelte sie ein Lehr- und Lernkonzept und erprobte es an einer Berufsfachschule.
Das richtige Maß an Information – Gesunde Informationskultur
Authors: Holtmeier Lisa
Published: March 2021

Zu viele Informationen führen zu Stress und Überlastung, zu wenig Informationen führen darüber hinaus zu Verunsicherungen und sind der Ursprung für Gerüchte. Mit ein paar Tricks gelingt es Ihnen, Informationsfluten zu reduzieren und Defizite zu verhindern.
Effekt eines einwöchigen Gesundheitsprogramms auf die
psychische Gesundheit von pflegenden Eltern – eine kontrollierte
Panelstudie
Authors: Hetzel Christian , Schreiner Sieglinde , Kühl Dagmar , Bühne David , Philippi Katharina , Froböse Ingo
Published: March 2021

Ziel Eltern von pflegebedürftigen und zu Hause versorgten
Kindern sind eine vulnerable Gruppe. Es wird der Effekt eines gesetzlich
finanzierten, einwöchigen Gesundheitsprogramms der
Sozialversicherung für Landwirtschaft, Forsten und Gartenbau (SVLFG)
auf das Wohlbefinden der teilnehmenden pflegenden Eltern ermittelt.

Methode Im Rahmen einer kontrollierten Panelstudie
(Interventionsgruppe IG n=23, Vergleichsgruppe n=33,
Zuteilung nicht randomisiert) wurde der WHO-5-Index zu mehreren
Messzeitpunkten erhoben. Die Auswertung erfolgte mittels Fixed
Effects-Panelregression unter Kontrolle von zeitveränderlichen
Merkmalen (externe Rahmenbedingungen, Periodeneffekte).

Ergebnisse 70% der IG sind bei Interventionsbeginn an der
Schwelle zu einer klinisch relevanten Depressivität. Nach einem sehr
deutlichen Anfangseffekt bleibt das Niveau bis 15 Wochen über dem
Ausgangsniveau (bei stabilen Rahmenbedingungen). Ein Absinken unter das
Ausgangsniveau wird aber selbst bei deutlich steigenden Belastungen bis
mindestens 26 Wochen verhindert.

Schlussfolgerung Angesichts der hohen Ausgangsbelastung ist die
Nachhaltigkeit der präventiv ausgerichteten Intervention beachtlich.
Die Intervention ist für die Sozialversicherung einzigartig. Das
Design erlaubt trotz der geringen Fallzahl eine kausale Interpretation.
Diorganyl Dichalcogenides and Copper/Iron Salts: Versatile Cyclization System To Achieve Carbo- and Heterocycles from Alkynes
Authors: Schumacher Ricardo F. , Godoi Benhur , Jurinic Carla K. , Belladona Andrei L.
Published: March 2021

Organochalcogen-containing cyclic molecules have shown several promising pharmacological properties. Consequently, different strategies have been developed for their synthesis in the past few years. Particularly due to the low cost and environmental aspects, copper- and iron-promoted cyclization reactions of alkynyl substrates have been broadly and efficiently applied for this purpose. This short review presents an overview of the most recent advances in the synthesis of organochalcogen-containing carbo- and heterocycles by reacting diorganyl disulfides, diselenides, and ditellurides with alkyne derivatives in the presence of copper and iron salts to promote cyclization reactions.

1 Introduction

2 Synthesis of Carbo- and Heterocycles via Reactions of Alkynes with Diorganyl Dichalcogenides and Copper Salts

3 Synthesis of Carbo- and Heterocycles via Reactions of Alkynes with Diorganyl Dichalcogenides and Iron Salts

4 Conclusions
Late-Stage Derivatization of Buflavine by Nickel-Catalyzed Direct Substitution of a Methoxy Group via C–O Bond Activation
Authors: Tobisu Mamoru , Shimazumi Ryoma , Morita Kosuke , Yoshida Tomoki , Yasui Kosuke
Published: March 2021

The nickel-catalyzed cross-coupling of methoxyarenes was applied to buflavine, which allows for the selective monosubstitution of one of the two methoxy groups in the molecule, leading to the formation of 2- and 3-substituted isomers. Trimethylsilylmethyl (TMSCH2), phenyl, and alkynyl groups can be introduced into buflavine using this method. The resulting TMSCH2 analogue of buflavine can also be converted into several other derivatives.
Improving Stroke Risk Prediction in the General Population: A Comparative Assessment of Common Clinical Rules, a New Multimorbid Index, and Machine-Learning-Based Algorithms
Authors: Lip Gregory Y. H. , Genaidy Ash , Tran George , Marroquin Patricia , Estes Cara , Sloop Sue
Published: March 2021

Background There are few large studies examining and predicting the diversified cardiovascular/noncardiovascular comorbidity relationships with stroke. We investigated stroke risks in a very large prospective cohort of patients with multimorbidity, using two common clinical rules, a clinical multimorbid index and a machine-learning (ML) approach, accounting for the complex relationships among variables, including the dynamic nature of changing risk factors.

Methods We studied a prospective U.S. cohort of 3,435,224 patients from medical databases in a 2-year investigation. Stroke outcomes were examined in relationship to diverse multimorbid conditions, demographic variables, and other inputs, with ML accounting for the dynamic nature of changing multimorbidity risk factors, two clinical risk scores, and a clinical multimorbid index.

Results Common clinical risk scores had moderate and comparable c indices with stroke outcomes in the training and external validation samples (validation—CHADS2: c index 0.812, 95% confidence interval [CI] 0.808–0.815; CHA2DS2-VASc: c index 0.809, 95% CI 0.805–0.812). A clinical multimorbid index had higher discriminant validity values for both the training/external validation samples (validation: c index 0.850, 95% CI 0.847–0.853). The ML-based algorithms yielded the highest discriminant validity values for the gradient boosting/neural network logistic regression formulations with no significant differences among the ML approaches (validation for logistic regression: c index 0.866, 95% CI 0.856–0.876). Calibration of the ML-based formulation was satisfactory across a wide range of predicted probabilities. Decision curve analysis demonstrated that clinical utility for the ML-based formulation was better than that for the two current clinical rules and the newly developed multimorbid tool. Also, ML models and clinical stroke risk scores were more clinically useful than the “treat all” strategy.

Conclusion Complex relationships of various comorbidities uncovered using a ML approach for diverse (and dynamic) multimorbidity changes have major consequences for stroke risk prediction. This approach may facilitate automated approaches for dynamic risk stratification in the significant presence of multimorbidity, helping in the decision-making process for risk assessment and integrated/holistic management.
Objective Resident Characteristics Associated with Performance on the Ophthalmic Knowledge Assessment Program Examination
Authors: Fliotsos Michael J. , Zafar Sidra , Dharssi Shazia , Srikumaran Divya , Chow Jessica , Singman Eric L. , Woreta Fasika A.
Published: March 2021

Background To determine objective resident characteristics that correlate with Ophthalmic Knowledge Assessment Program (OKAP) performance, as well as to correlate OKAP performance with Accreditation Council for Graduate Medical Education (ACGME) milestone assessments, written qualifying examination (WQE) scores, and oral board pass rates.

Methods Review of administrative records at an ACGME-accredited ophthalmology residency training program at an urban, tertiary academic medical center.

Results The study included data from a total of 50 resident physicians who completed training from 2012 to 2018. Mean (standard deviation) OKAP percentile performance was 60.90 (27.51), 60.46 (28.12), and 60.55 (27.43) for Years 1, 2, and 3 examinations, respectively. There were no statistically significant differences based on sex, marital status, having children, MD/PhD degree, other additional degree, number of publications, number of first author publications, or grades on medical school medicine and surgery rotations. OKAP percentile scores were significantly associated with United States Medical Licensing Examination (USMLE) Step 1 scores (linear regression coefficient 0.88 [0.54–1.18], p = 0.008). Finally, continuous OKAP scores were significantly correlated with WQE (r
s = 0.292, p = 0.049) and oral board (r
s = 0.49, p = 0.001) scores.

Conclusion Higher OKAP performance is correlated with passage of both WQE and oral board examinations during the first attempt. USMLE Step 1 score is the preresidency academic factor with the strongest association with success on the OKAP examination. Programs can utilize this information to identify those who may benefit from additional OKAP, WQE, and oral board preparation assistance.
Skip Segment Hirschsprung Disease Managed by Pull-Through of the Right Colon
Authors: Ahmad Hira , Vilanova-Sánchez Alejandra , Amengual Isabel , Guerra-Pastrian Laura , Garrido-Pontnou Marta , Montalvo Cristina , Bueno Alba , Langer Jacob , Wood Richard J. , Levitt Marc A.
Published: March 2021

Hirschsprung disease is the most common neurocristopathy in children, resulting in the congenital loss of enteric ganglia. Rare reports of skip lesions have previously been reported in the literature. We present a case of skip lesions known prior to surgery and managed by pull-through of the right colon that allowed the preservation of the colon.
Did life originate from low-temperature areas of the Universe?
Authors: Krasnokutski Serge A.
Published: March 2021

The biological molecules delivered to Earth on the board of meteorites and comets were called one of the possible causes of the origin of life. Therefore, our understanding of the routes of formation of biomolecules in space should shed a light on the possibility of the existence of habitable extrasolar planets. The large abundance of organic molecules is found in the space regions with the lowest temperature. Different routes of the organics formation in these areas were suggested. In this article, we demonstrate that complex organic molecules (COMs) as well as important biological molecules can be formed due to the reaction of C atoms with the mantels of molecular ices covering refractory dust grains present in the interstellar medium (ISM). Having four valence electrons, C atoms act as glue joining simple non-organic molecules and converting them into organic matter. The formation of many molecules is barrierless and thus can happen at low temperature. The barrierless reaction C + NH3 + CO → NH2CHCO attracts particular interest. The product of this reaction is an isomer of the glycine residue of a polypeptide and expected to be efficiently formed in the translucent molecular clouds. The polymerization of these molecules leads to the formation of proteins that according to some theories are life’s first molecules. Considering a high abundance of atomic carbon in the ISM, we expect a high efficiency of the formation of a large variety of different organic molecules, and show why the amount of organic material formed by condensation of atomic carbon can be underestimated.