bluuebunny/crossref_metadata_2025_split huggingface dataset:
47XXY and 47XXX in Scleroderma and Myositis
Authors: Scofield R. Hal , Lewis Valerie M. , Cavitt Joshua , Kurien Biji T. , Assassi Shervin , Martin Javier , Gorlova Olga , Gregersen Peter , Lee Annette , Rider Lisa G. , O'Hanlon Terrance , Rothwell Simon , Lilleker James ,   Myositis Genetics Consortium, Xiaoxi Liu, Kochi Yuta , Terao Chikacshi , Igoe Ann , Stevens Wendy , Sahhar Joanne , Roddy Janet , Rischmueller Maureen , Lester Sue , Proudman Susanna , Chen Sixia , Brown Matthew A. , Mayes Maureen D. , Lamb Janine A. , Miller Frederick W. 
Published: March 2022

ObjectiveWe undertook this study to examine the X chromosome complement in participants with systemic sclerosis (SSc) as well as idiopathic inflammatory myopathies.MethodsThe participants met classification criteria for the diseases. All participants underwent single‐nucleotide polymorphism typing. We examined X and Y single‐nucleotide polymorphism heterogeneity to determine the number of X chromosomes. For statistical comparisons, we used χ2 analyses with calculation of 95% confidence intervals.ResultsThree of seventy men with SSc had 47,XXY (P = 0.0001 compared with control men). Among the 435 women with SSc, none had 47,XXX. Among 709 men with polymyositis or dermatomyositis (PM/DM), seven had 47,XXY (P = 0.0016), whereas among the 1783 women with PM/DM, two had 47,XXX. Of 147 men with inclusion body myositis (IBM), six had 47,XXY, and 1 of the 114 women with IBM had 47,XXX. For each of these myositis disease groups, the excess 47,XXY and/or 47,XXX was significantly higher compared with in controls as well as the known birth rate of Klinefelter syndrome or 47,XXX.ConclusionKlinefelter syndrome (47,XXY) is associated with SSc and idiopathic inflammatory myopathies, similar to other autoimmune diseases with type 1 interferon pathogenesis, namely, systemic lupus erythematosus and Sjögren syndrome.
Thin‐Film Ferroelectrics
Authors: Fernandez Abel , Acharya Megha , Lee Han‐Gyeol , Schimpf Jesse , Jiang Yizhe , Lou Djamila , Tian Zishen , Martin Lane W. 
Published: March 2022

AbstractOver the last 30 years, the study of ferroelectric oxides has been revolutionized by the implementation of epitaxial‐thin‐film‐based studies, which have driven many advances in the understanding of ferroelectric physics and the realization of novel polar structures and functionalities. New questions have motivated the development of advanced synthesis, characterization, and simulations of epitaxial thin films and, in turn, have provided new insights and applications across the micro‐, meso‐, and macroscopic length scales. This review traces the evolution of ferroelectric thin‐film research through the early days developing understanding of the roles of size and strain on ferroelectrics to the present day, where such understanding is used to create complex hierarchical domain structures, novel polar topologies, and controlled chemical and defect profiles. The extension of epitaxial techniques, coupled with advances in high‐throughput simulations, now stands to accelerate the discovery and study of new ferroelectric materials. Coming hand‐in‐hand with these new materials is new understanding and control of ferroelectric functionalities. Today, researchers are actively working to apply these lessons in a number of applications, including novel memory and logic architectures, as well as a host of energy conversion devices.
Nitrate‐Free Synthesis and Electrospinning of Carbonated Hydroxyapatite Coatings on TA6V Implants
Authors: Dejob Léa , Attik Nina , Tadier Solène , Gaillard Claire , Toury Bérangère , Salles Vincent 
Published: March 2022

AbstractTA6V (Ti‐6Al‐4V) titanium alloy is commonly used in implantology due to its biocompatibility and interesting mechanical properties. However, its lack of bioactivity is responsible for orthopedic implants loosening, eventually leading to the necessity for a revision surgery. In this study, inorganic coatings are developed with the aim of improving osteo‐integration of TA6V implants. To this end, a carbonated calcium phosphate apatite, already reported to be osteo‐conductive and naturally present in bone tissue, is shaped in the form of micro‐sized filaments, via the electrospinning process, in order to mimic the architecture of the collagen fibrils naturally present in the bone extracellular matrix. The process is then adapted to coat complex, 3D implants. Cellular assays with MG‐63 highlight that cell viability and proliferation are promoted on the coated implant, as a result of both its chemical and morphological properties.
Determinants of violence towards care workers working in the home setting: A systematic review
Authors: Phoo Nang Nge Nge , Reid Alison 
Published: March 2022

AbstractBackgroundHome care is a rapidly growing industry. Violence towards home care workers is common, while also likely underreported. This violence adversely affects the physical and mental health of both workers and care recipients. The current study aims to identify and appraise recent evidence on the determinants of violence towards care workers working in the home setting.MethodsSix electronic databases: the Cumulative Index to Nursing and Allied Health Literature (CINAHL), EMBASE, Informit, Medline, PsycINFO, and Web of Science, were systematically searched. A systematic review was conducted in accordance with the Joanna Briggs Institute manual for evidence synthesis.ResultsA total of 18 papers met the inclusion criteria. All were cross‐sectional surveys. The majority of studies were from the United States. The most commonly investigated associations were those between the medical history of clients, workers' apprehension of violence, worker‐client relationship, or care plans, and any form of violence or verbal abuse.ConclusionViolence was common in clients with cognitive disorders, substance abuse disorder, and limited mobility; toward workers who feared that violence might happen; toward those who had very close or very distant worker‐client relationships; and when care plans were not inclusive of clients' needs. The current review highlights a gap in evidence on determinants of violence towards care workers working in the home setting, and suggests potential areas to be addressed to reduce such violence.
Characteristics of the Ontario Neurodegenerative Disease Research Initiative cohort
Authors: Sunderland Kelly M. , Beaton Derek , Arnott Stephen R. , Kleinstiver Peter , Kwan Donna , Lawrence‐Dewar Jane M. , Ramirez Joel , Tan Brian , Bartha Robert , Black Sandra E. , Borrie Michael , Brien Donald , Casaubon Leanne K. , Coe Brian C. , Cornish Benjamin , Dilliott Allison A. , Dowlatshahi Dar , Finger Elizabeth , Fischer Corinne , Frank Andrew , Fraser Julia , Freedman Morris , Greenberg Barry , Grimes David A. , Hassan Ayman , Hatch Wendy , Hegele Robert A. , Hudson Christopher , Jog Mandar , Kumar Sanjeev , Lang Anthony , Levine Brian , Lou Wendy , Mandzia Jennifer , Marras Connie , McIlroy William , Montero‐Odasso Manuel , Munoz David G. , Munoz Douglas P. , Orange Joseph B. , Park David S. , Pasternak Stephen H. , Pieruccini‐Faria Frederico , Rajji Tarek K. , Roberts Angela C. , Robinson John F. , Rogaeva Ekaterina , Sahlas Demetrios J. , Saposnik Gustavo , Scott Christopher J.M. , Seitz Dallas , Shoesmith Christen , Steeves Thomas D.L. , Strong Michael J. , Strother Stephen C. , Swartz Richard H. , Symons Sean , Tang‐Wai David F. , Tartaglia Maria Carmela , Troyer Angela K. , Turnbull John , Zinman Lorne , McLaughlin Paula M. , Masellis Mario , Binns Malcolm A. ,   the ONDRI Investigators
Published: March 2022

AbstractIntroductionUnderstanding synergies between neurodegenerative and cerebrovascular pathologies that modify dementia presentation represents an important knowledge gap.MethodsThis multi‐site, longitudinal, observational cohort study recruited participants across prevalent neurodegenerative diseases and cerebrovascular disease and assessed participants comprehensively across modalities. We describe univariate and multivariate baseline features of the cohort and summarize recruitment, data collection, and curation processes.ResultsWe enrolled 520 participants across five neurodegenerative and cerebrovascular diseases. Median age was 69 years, median Montreal Cognitive Assessment score was 25, median independence in activities of daily living was 100% for basic and 93% for instrumental activities. Spousal study partners predominated; participants were often male, White, and more educated. Milder disease stages predominated, yet cohorts reflect clinical presentation.DiscussionData will be shared with the global scientific community. Within‐disease and disease‐agnostic approaches are expected to identify markers of severity, progression, and therapy targets. Sampling characteristics also provide guidance for future study design.
Catalytic Degradation of Polyethylene Terephthalate Using a Phase‐Transitional Zirconium‐Based Metal–Organic Framework
Authors: Wu Yufang , Wang Xingjie , Kirlikovali Kent O. , Gong Xinyi , Atilgan Ahmet , Ma Kaikai , Schweitzer Neil M. , Gianneschi Nathan C. , Li Zhong , Zhang Xuan , Farha Omar K. 
Published: March 2022

AbstractPolyethylene terephthalate (PET) is utilized as one of the most popular consumer plastics worldwide, but difficulties associated with recycling PET have generated a severe environmental crisis with most PET ending its lifecycle in landfills. We report that zirconium‐based metal–organic framework (Zr‐MOF) UiO‐66 deconstructs waste PET into the building blocks terephthalic acid (TA) and mono‐methyl terephthalate (MMT) within 24 hours at 260 °C (total yield of 98 % under 1 atm H2 and 81 % under 1 atm Ar). Extensive structural characterization studies reveal that during the degradation process, UiO‐66 undergoes an intriguing transformation into MIL‐140A, which is another Zr‐MOF that shows good catalytic activity toward PET degradation under similar reaction conditions. These results illustrate the diversity of applications for Zr‐MOFs and establish MOFs as a new class of polymer degradation catalysts with the potential to address long‐standing challenges associated with plastic waste.
Engineering eg Orbital Occupancy of Pt with Au Alloying Enables Reversible Li−O2 Batteries
Authors: Zhou Yin , Gu Qianfeng , Yin Kun , Li Yiju , Tao Lu , Tan Hao , Yang Yong , Guo Shaojun 
Published: March 2022

AbstractConstructing well‐designed catalysts to accelerate OER catalytic activity and alleviate the charge overpotential is prevailing for achieving sophisticated Li−O2 batteries. Herein, we report a concept for engineering the eg occupancy of Pt with M alloying (M=Au, Ru) to tune the charge overpotentials for achieving high‐performance Li−O2 batteries. The X‐ray photoelectron spectroscopy results coupled with density functional theory (DFT) calculations reveal that the highly electronegative Au can capture more eg electrons from Pt, leading to less eg electrons of Pt in PtAu than that in PtRu. The lower eg occupancy of Pt atoms in PtAu alloys entails the upward shift of the Pt d band, which causes a strong binding strength towards the intermediates (LiO2), thereby decreasing the OER energy barrier. As a consequence, the Li−O2 battery with a PtAu cathode delivers a low charge overpotential of 0.36 V and superior cycle life of 220 cycles at a cutoff capacity of 1000 mAh g−1, which is among the best in the reported noble metal‐based cathodes.
Solution‐Phase Magnetic Mechanistic Study of Ni‐Seamed Pyrogallol[4]arene Nanocapsules Reveal Presence of Novel Cylindrical and Spherical Species
Authors: Kumari Harshita , Dennis Cindi L. , Kline Steven R. , Mossine Andrew V. , Deakyne Carol A. , Atwood Jerry L. 
Published: March 2022

AbstractThe magnetic properties of nickel‐seamed C‐pyrogallol[4]arene (PgC3Ni) hexamers and dimers are studied for the first time in solution. The combination of small‐angle neutron scattering and superconducting quantum interference device magnetometer measurements of the solution species reveal their paramagnetic and weakly antiferromagnetic behaviour. Surprisingly, the magnetic results indicated the presence of an unprecedented 13 Å‐radius species, larger than both the dimeric and hexameric nanocapsules with both octahedral and square‐planar metal centers. To confirm the presence of this novel species, we performed a mechanistic study of PgC3Ni as a function of temperature and solvent and deduced the presence of two additional new species: a) an 11 Å cylinder with Ni atoms seaming the tubular framework and b) an 8 Å‐radius sphere with non‐interacting Ni centers located within the internal cavity. Select parameters that shift the equilibrium towards desired species are also identified.
A Hierarchical (Macro)molecular Assembly Assisted by Donor–Acceptor Charge‐Transfer Interactions Exhibiting Room‐Temperature Ferroelectricity
Authors: Mukherjee Anurag , Barman Shubhankar , Ghosh Anupam , Datta Ayan , Datta Anuja , Ghosh Suhrit 
Published: March 2022

AbstractThis communication reveals co‐assembly of an electron‐deficient naphthalene‐diimide (NDI)‐appended polyurethane (P1) and electron‐rich pyrene (Py), forming an organogel with prominent room‐temperature ferroelectricity. In a non‐polar medium, intra‐chain hydrogen‐bonding among the urethane groups of P1 produces a folded structure with an array of the NDIs in the periphery, which intercalate Py by charge‐transfer (CT)‐interaction. Such CT‐complexation enables slow crystallization of the peripheral hydrocarbons, causing gelation with nanotubular morphology, in which the wall consists of the alternating NDI−Py stack. Such D‐A assembly exhibits ferroelectricity (saturation polarization Ps≈0.8 μC cm−2 and coercive field Ec≈8 kV cm−1 at 500 V and 10 Hz frequency) with Curie temperature (Tc) of ≈350 K, which can be related to the disassembly of the CT‐complex. In the absence of Py, P1 forms spherical aggregates, showing dielectric behaviour.
Agent‐based time delay margin in consensus of multi‐agent systems by an event‐triggered control method: Concept and computation
Authors: Hosseini Seyed Hamid , Tavazoei Mohammad Saleh , Kuznetsov Nikolay V. 
Published: March 2022

AbstractThis paper deals with defining the concept of agent‐based time delay margin and computing its value in multi‐agent systems controlled by event‐triggered based controllers. The agent‐based time delay margin specifying the time delay tolerance of each agent for ensuring consensus in event‐triggered controlled multi‐agent systems can be considered as complementary for the concept of (network) time delay margin, which has been previously introduced in some literature. In this paper, an event‐triggered control method for achieving consensus in multi‐agent systems with time delay is considered. It is shown that the Zeno behavior is excluded by applying this method. Then, in a multi‐agent system controlled by the considered event‐triggered method, the concept of agent‐based time delay margin in the presence of a fixed network delay is defined. Moreover, an algorithm for computing the value of the time delay margin for each agent is proposed. Numerical simulation results are also provided to verify the obtained theoretical results.
An Arcus view of stellar space weather
Authors: Brickhouse Nancy S. , Brenneman Laura W. , Günther Hans Moritz , Huenemoerder David P. , Ptak Andy , Smith Randall K. , Wolk Scott J. 
Published: March 2022

AbstractArcus is a Medium Explorer (MIDEX) NASA mission to be proposed near the end of 2021. One of the three science goals for Arcus is to explore how stars, circumstellar disks, and exoplanet atmospheres form and evolve. The mission provides high‐resolution, soft X‐ray spectroscopy with required effective area cm2 and resolving power . Key science topics discussed here are the structure and heating of stellar coronae across the HR diagram and magnetic accretion onto young stars. These studies will contribute to our understanding of the impact of stellar space weather on exoplanet atmospheres.
Therapist perspectives on working with fears, blocks and resistances to compassion in compassion focused therapy
Authors: Steindl Stan , Bell Tobyn , Dixon Alison , Kirby James N. 
Published: March 2022

AbstractObjectiveA core aspect of compassion focused therapy (CFT) is addressing fears, blocks, and resistances (FBRs) to compassion. How CFT therapists do this with clients remains unclear. This study aims to explore the perspectives of well‐trained, experienced CFT therapists regarding how they work with FBRs in the context of CFT.MethodsA qualitative study was conducted. Participants were asked five open‐ended questions regarding (a) their experiences of working with FBRs to compassion, (b) how they understand and formulate FBRs, (c) specific ways they address FBRs, (d) how other therapists might learn about working with FBRs, and (e) their top recommendations. A total of 64 participants completed the online questionnaire, and the qualitative data were analysed using thematic analysis.ResultsThe analysis produced four interrelated superordinate themes: (a) Getting “alongside” and “behind”: The central role of formulation, (b) “It's not your fault”: Psychoeducation, (c) “Get experiential”: An emphasis on experiential interventions, and (d) “Respect the wisdom”: The importance of therapeutic process.ConclusionsWorking with FBRs to compassion is critical in CFT. Understanding the wisdom in the client's FBRs, and validating and de‐shaming the client's FBRs are crucial. We provide clinical recommendations regarding working with FBRs as part of CFT.
Switchable DNA‐Encoded Chemical Library: Interconversion between Double‐ and Single‐Stranded DNA Formats
Authors: Zhao Guixian , Fan Xiaohong , Li Yangfeng , Zhang Gong , Li Yizhou 
Published: March 2022

AbstractDNA‐encoded chemical libraries (DEL) have attracted substantial attention due to the infinite possibility for hit discovery in both pharmaceutical companies and academia. The encoding method is the initial step of DEL construction and one of the cornerstones of DEL applications. Classified by the DNA format, the existing DEL encoding strategies were categorized into single‐stranded DNA‐based strategies and double‐stranded DNA‐based strategies. The two DEL formats have their unique advantages but are usually incompatible with each other. To address this issue, we propose the concept of interconversion between double‐ and single‐stranded DEL based on the “reversible covalent headpiece (RCHP)” design, which combines maximum robustness of synthesis with extraordinary flexibility of applications in distinct setups. Future opportunities in this field are also proposed to advance DEL technology to a comprehensive drug discovery platform.
Discovery of Novel Tyrosine Ammonia Lyases for the Enzymatic Synthesis of p‐Coumaric Acid
Authors: Brack Yannik , Sun Chenghai , Yi Dong , Bornscheuer Uwe T. 
Published: March 2022

Abstractp‐Coumaric acid (p‐CA) is a key precursor for the biosynthesis of flavonoids. Tyrosine ammonia lyases (TALs) specifically catalyze the synthesis of p‐CA from l‐tyrosine, which is a convenient enzymatic pathway. To explore novel and highly active TALs, a phylogenetic tree‐building approach was conducted including 875 putative TALs and 46 putative phenylalanine/tyrosine ammonia lyases (PTALs). Among them, 5 TALs and 3 PTALs were successfully characterized and found to exhibit the proposed enzymatic activity. The TAL from Chryseobacterium luteum sp. nov (TALclu) has the highest affinity (Km=0.019 mm) and conversion efficiency (kcat/Km=1631 s−1 ⋅ mm−1) towards l‐tyrosine. The reaction conditions for two purified enzymes and their E. coli recombinant cells were optimized and p‐CA yields of 2.03 g/L after 8 hours by TALclu and 2.35 g/L after 24 h by TAL from Rivularia sp. PCC 7116 (TALrpc) in whole cells were achieved. These TALs are thus candidates for the construction of whole‐cell systems to produce the flavonoid precursor p‐CA.
The Complex Roles of Adenosine Triphosphate in Bioenergetics
Authors: Fontecilla‐Camps Juan C. 
Published: March 2022

AbstractATP is generally defined as the “energy currency” of the cell. Its phosphoanhydride P−O bonds are often considered to be “high energy” linkages that release free energy when broken, and its hydrolysis is described as “strongly exergonic”. However, breaking bonds cannot release energy and ATP hydrolysis in motor and active transport proteins is not “strongly exergonic”. So, the relevance of ATP resides elsewhere. As important as the nucleotide are the proteins that undergo functionally relevant conformational changes upon both ATP binding and release of ADP and inorganic phosphate. ATP phosphorylates proteins for signaling, active transport, and substrates in condensation reactions. The ensuing dephosphorylation has different consequences in each case. In signaling and active transport the phosphate group is hydrolyzed whereas in condensation reactions the phosphoryl fragment acts as a dehydrating agent. As it will be discussed in this article, ATP does much more than simply contribute free energy to biological processes.
Single‐Phase Precursors for the Preparation of Spinel Ferrites via Oxalate Route: the Study of Cobalt Ferrite Synthesis
Authors: Lisníková Soňa , Kopp Josef , Vrba Vlastimil , Novák Petr 
Published: March 2022

AbstractThis work explores the benefits of single‐phase oxalate precursors for the preparation of spinel ferrites by thermal decomposition. A direct comparison between the genuine oxalate solid solution and the physical mixture of simple oxalates is presented using the case study of cobalt ferrite preparation. The mixing of metal cations within a single oxalate structure could be verified prior to its thermal decomposition by several non‐destructive experimental techniques, namely Mössbauer spectroscopy, X‐ray powder diffraction (XRD) and energy‐dispersive X‐ray spectroscopy. In situ XRD experiments were conducted to compare the decomposition processes of the solid solution and the physical mixture. Additionally, the decomposition products of the FeCo oxalate solid solution were studied ex situ by means of N2 adsorption, Mössbauer spectroscopy and XRD. The results obtained for different reaction temperatures demonstrate the possibilities to easily control the physical properties of the prepared oxides.
Raman Optical Activity of N‐Acetyl‐L‐Cysteine in Water and in Methanol: The “Clusters‐in‐a‐Liquid” Model and ab Initio Molecular Dynamics Simulations
Authors: Yang Yanqing , Cheramy Joseph , Brehm Martin , Xu Yunjie 
Published: March 2022

AbstractRaman and Raman Optical Activity (ROA) spectra of N‐acetyl‐L‐cysteine (NALC), a flexible chiral molecule, were measured in water and in methanol to evaluate the solvent effects. Two different solvation approaches, that is, the DFT based “clusters‐in‐a‐liquid” solvent model and the ab initio molecular dynamics (AIMD) simulations, were applied to simulate the Raman and ROA spectra. Systematic conformational searches were carried out using a recently developed conformational searching tool, CREST, with the inclusion of polarizable continuum model of water and of methanol. The CREST candidates of NALC and the NALC‐solvent complexes were re‐optimized and their Raman and ROA simulations were done at the B3LYP−D3BJ/def2‐TZVP and the B3LYP‐aug‐cc‐pVDZ//cc‐pVTZ levels. Also, AIMD simulations, which includes some anharmonic effects and all intermolecular interactions in solution, were performed. By empirically weighting the computed Raman and ROA spectra of each conformer, good agreements with the experimental data were achieved with both approaches, while AIMD offered some improvements in the carbonyl and in the low wavenumber regions over the static DFT approach. The pros and cons of these two different approaches for accounting the solvent effects on Raman and ROA of this flexible chiral system will also be discussed.