bluuebunny/crossref_metadata_2025_split huggingface dataset:
Crystal‐structures‐guided design of fragment‐based drugs for inhibiting the main protease of SARS‐CoV‐2
Authors: Luan Binquan , Huynh Tien 
Published: October 2021

AbstractSince the beginning of the COVID‐19 pandemic, scientists across the globe are racing to find a cure for the highly contagious infectious disease caused by the SARS‐CoV‐2 virus. Despite many promising ongoing progress, there are currently no FDA approved drug to treat infected patients. Recently, the crowdsourcing of drug discovery for inhibiting the main protease (Mpro) of SARS‐CoV‐2 have yielded a plenty of drug fragments resolved inside the active site of Mpro via the crystallography method. Following the principle of fragment‐based drug design (FBDD), we are motivated to design a potent drug candidate (named B19) by merging three fragments JFM, U0P, and HWH. Through extensive all‐atom molecular dynamics simulation and molecular docking, we found that B19 among all designed ones is most stable inside the Mpro's active site and the binding free energy of B19 is comparable to or even a little better than that of a native protein ligand processed by Mpro. Our promising results suggest that B19 and its derivatives can potentially be efficacious drug candidates for COVID‐19.
Direct synthesis of reduced order H controllers for a class of multivariable plants
Authors: Gopmandal Falguni , Ghosh Arun 
Published: October 2021

AbstractGiven annth order,‐control input,p‐measured output generalized plant, this article proposes a simple, direct approach to design an output feedback Hcontroller with ordersatisfyingfor, orfor. For this purpose, the output feedback Hcontrol problem is transformed into an Hstate feedback problem for an augmented generalized system. A class of plants for which this transformation always exists and the ensuing controller has order as above, is identified. As a result, for such plants, the reduced order Hcontroller gains are found just by solving a simple linear matrix inequality problem used in state feedback based Hcontrol. The efficacy of the proposed approach is studied on some benchmark examples.
Global adaptive output feedback control for a class of stochastic nonlinear systems with unknown homogeneous growth rates
Authors: Jiang Yan 
Published: October 2021

AbstractThis article focuses on the adaptive output feedback stabilization for a class of stochastic nonlinear systems whose drift and diffusion terms satisfy homogeneous growth conditions. Since the homogeneous growth rates are unknown, two dynamic gains are coupled into the full‐order homogeneous observer. By virtue of adding a power integrator technique and the homogeneity theory, two adaptive laws and a homogeneous output feedback controller are designed. Based on the celebrated nonnegative semimartingale convergence theorem and the general stochastic Barbˇlat's lemma, it is indicated that all the signals of the closed‐loop system are bounded almost surely, and all the system states of the closed‐loop system converge to origin almost surely. Finally, the effectiveness of the proposed control scheme is verified by means of both numerical and practical examples.
Antifouling Performance of Cellulose Acetate Films Based on a New Benzoxazine Derivative
Authors: Musa Abdulrahman , Alamry Khalid A. , Hussein Mahmoud A. , Abdulrahman Idris 
Published: October 2021

AbstractFouling is an industrial problem that affects the maritime sector, and it has caused damages to equipment and vessels used in this industry. This research focuses on the synthesis of a novel arylidene‐based benzoxazine compound (HBC) and its use as a modifier for cellulose acetate (CA) matrix to form film samples and the investigation of their antifouling efficacy. The HBC compound was synthesized from a bis(arylidene)cyclopentanone diol compound and characterized appropriately using Fourier transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopic methods, respectively. Different weight ratios: 0, 10, 20, 30, and 40 %w/w of HBC to CA were mixed to give the films; CA‐0, CA‐10, CA‐20, CA‐30, and CA‐40, respectively. The fabricated films were characterized by FTIR analysis, and their morphology was examined by scanning electron microscopy (SEM). The thermal stability of the films was also studied using thermal gravimetric analysis (TGA), while the antifouling performance of the films was tested against strains of natural, biofilm‐forming bacteria isolated from artificial nets submerged in the Red Sea. Biofilm inhibitory test and bactericidal assay were conducted on the fabricated film materials using well established standard methods. The results of this investigation indicate that the HBC modified CA films contain relevant bioactive molecules that can inhibit primary colonizers in biofouling formation and will make a good antifouling coating film candidate. The CA‐40 revealed an inhibitory activity of 37 % and a bacterial killing efficacy of 87 %.
A Robust Superhydrophobic/Conductive Composite Coating with Excellent Anticorrosive Performance
Authors: Xu Haidong , Zhang Liang , Wang Luyao , Lu Yong , Feng Huixia 
Published: October 2021

AbstractCorrosion has caused huge economic losses each year in the world. Here, a robust superhydrophobic polysiloxane and metal oxide conductive polyaniline composite coating (POS‐RA‐OPAN) was prepared based on the innovation problem theory and the method (TRIZ), the superhydrophobic polysiloxane layer is mainly used to reduce chemical corrosion and the metal oxide conductive polyaniline composite layer is mainly used to reduce electrochemical corrosion. Contact angle (CA) and sliding angle (SA) of POS‐RA‐OPAN reach 157.4°±2.1 and 5.3°±1.5, respectively. Its protection efficiency is 99.99 %, the CA is only reduced to 148.1° from the initial 157.4° after the 196 times peeling tests. The open‐circuit potential (Eocp) remains at a high potential of 178 mV after the immersion of 792 h. POS‐RA‐OPAN has excellent superhydrophobicity, corrosion resistance, mechanical properties and corrosion durability.
A Carbon Ionic Liquid Paste Sensor Modified with Lanthanum Nanorods /MWCNTs/Nafion Hybrid Composite for Carbamazepine Screening in Biological and Pharmaceutical Media
Authors: Tarahomi Somayeh , Rounaghi Gholam Hossein , Daneshvar Leili , Eftekhari Mohammad 
Published: October 2021

AbstractIn this original paper, a new electrochemical sensor for carbamazepine (CBZ) was developed. First, lanthanum nanorods (LaNRs) were synthesized by a simple microemulsion method. Then, a nanocomposite consist of lanthanum nanorods, multiwalled carbon nanotubes (MWCNTs), and nafion (LaNRs/MWCNTs/Nafion) was prepared and deposited at the surface of the carbon ionic liquid paste electrode (CILPE). X‐ray diffraction (XRD), transmission electron microscopy (TEM), energy dispersion spectroscopy (EDS), and scanning electron microscopy (SEM) were used to characterize the structure of synthesized LaNRs and the surface morphology of the modified electrode. Also, electrochemical methods such as cyclic voltammetry (CV), square wave voltammetry (SWV), and electrochemical impedance spectroscopy (EIS) were utilized to investigate the performance of the proposed electrode. Under the optimal conditions, a linear relationship of the electrical signal versus the concentration of CBZ was obtained in the range from 0.06 μM to 20 μM with a detection limit (LOD) of 0.006 μM and quantification limit (LOQ) of 0.02 μM. Eventually, the fabricated sensor was satisfactorily applied for rapid and accurate determination of CBZ in real samples.
Synthesis, Structural Elucidation, In Vitro Antibacterial Activity and Antioxidant Property of a Novel Oxo‐Vanadium(V) Dimer Complex Incorporating Deferasirox Ligand
Authors: Zandvakili Tayebe , Fatemi S. Jamil , Ebrahimipour S. Yousef , Ebrahimnejad Hadi , Dusek Michal , Eigner Vaclav 
Published: October 2021

AbstractA novel V(V) dimer complex [VO(DFX)(BuO)]2.BuOH, (DFX=deferasirox, BuOH=1‐butanol) was synthesized and fully characterized by elemental analysis, 1HNMR, 51V NMR, Fourier‐transform infrared spectroscopy (FTIR) and molar conductivity. The spectroscopically predicted structure of the synthesized Vanadium complex was also verified by single crystal X‐ray diffraction. The deferasirox ligand is coordinated to V(V) center in a tridentate fashion by two phenolate oxygen atoms and one triazole nitrogen atom, with one of the phenolates acting as bridging ligand in the dimer complex. The coordination sphere is completed by oxo group and butanolate anion. The antibacterial activities of deferasirox and its V(V) dimer complex were investigated using the zone of inhibition and the minimal inhibitory concentration of the dilution assays against Staphylococcus aureus, Bacillus cereus, Escherichia coli, and Pseudomonas aeruginosa bacteria strains. The antibiofilm potential of these compounds was also examined by evaluating their activity against biofilm formation of S. aureus and P. aeruginosa bacteria strains. Additionally, free‐radical‐scavenging ability of compounds was evaluated by their interaction with the stable free radical 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH). Generally, in all assays the V(V) synthesized complex, demonstrated a moderate and selective activity.
The New Politics of Numbers: An Introduction
Authors: Mennicken Andrea , Salais Robert 
Published: October 2021

AbstractThis chapter sets out what is “new” in the politics of numbers and this volume’s approach to their study. Rather than asking what quantificationis, this volume is interested in describing and analysing what quantificationdoes, tracking and unpacking various quantification practices and their manifold consequences in different domains. The book revisits the power of numbers, and examines changing relations between numbers and democracy. It engages, for the first time, Foucault inspired studies of quantification and the economics of convention in a critical dialogue. In so doing, the volume seeks to account more systematically for the plurality of the possible ways in which numbers can come to govern, highlighting not only disciplinary effects but also the collective mobilization capacities quantification can offer.
“La donnée n’est pas un donné”: Statistics, Quantification and Democratic Choice
Authors: Salais Robert 
Published: October 2021

AbstractThis article investigates the transformation of employment policies in France, Germany, the UK and at European level, problematizing their shift towards governance-driven quantification, which has at its core the quest for efficiency putting equivalence between more and better, and having more for less. Numbers become both targets and evaluators leading to rational optimization of the data produced. This calls democracy into question. Citizens have no say in how they are accounted for. Employment takes on a very different meaning encompassing any job, regardless of wage, working conditions, or contract type. Social criticism movements face the task to produce alternative data relying on democratized procedures and justice expectations. Such data, capable of legitimately counteracting governance-driven quantification, would support another “understanding” of the collective issue at hand.
What’s inside a hairy black hole in massive gravity?
Authors: Mansoori Seyed Ali Hosseini , Li Li , Rafiee Morteza , Baggioli Matteo 
Published: October 2021

AbstractIn the context of massive gravity theories, we study holographic flows driven by a relevant scalar operator and interpolating between a UV 3-dimensional CFT and a trans-IR Kasner universe. For a large class of scalar potentials, the Cauchy horizon never forms in presence of a non-trivial scalar hair, although, in absence of it, the black hole solution has an inner horizon due to the finite graviton mass. We show that the instability of the Cauchy horizon triggered by the scalar field is associated to a rapid collapse of the Einstein-Rosen bridge. The corresponding flows run smoothly through the event horizon and at late times end in a spacelike singularity at which the asymptotic geometry takes a general Kasner form dominated by the scalar hair kinetic term. Interestingly, we discover deviations from the simple Kasner universe whenever the potential terms become larger than the kinetic one. Finally, we study the effects of the scalar deformation and the graviton mass on the Kasner singularity exponents and show the relationship between the Kasner exponents and the entanglement and butterfly velocities probing the black hole dynamics. Differently from the holographic superconductor case, we can prove explicitly that Josephson oscillations in the interior of the BH are absent.
Proca Q-balls and Q-shells
Authors: Heeck Julian , Rajaraman Arvind , Riley Rebecca , Verhaaren Christopher B. 
Published: October 2021

Abstract
Non-topological solitons such as Q-balls and Q-shells have been studied for scalar fields invariant under global and gauged U(1) symmetries. We generalize this frame-work to include a Proca mass for the gauge boson, which can arise either from spontaneous symmetry breaking or via the Stückelberg mechanism. A heavy (light) gauge boson leads to solitons reminiscent of the global (gauged) case, but for intermediate values these Proca solitons exhibit completely novel features such as disconnected regions of viable parameter space and Q-shells with unbounded radius. We provide numerical solutions and excellent analytic approximations for both Proca Q-balls and Q-shells. These allow us to not only demonstrate the novel features numerically, but also understand and predict their origin analytically.
Long-term breeding progress of yield, yield-related, and disease resistance traits in five cereal crops of German variety trials
Authors: Laidig F. , Feike T. , Klocke B. , Macholdt J. , Miedaner T. , Rentel D. , Piepho H. P. 
Published: October 2021

Abstract
Key message
Considerable breeding progress in cereal and disease resistances, but not in stem stability was found. Ageing effects decreased yield and increased disease susceptibility indicating that new varieties are constantly needed.

Abstract
Plant breeding and improved crop management generated considerable progress in cereal performance over the last decades. Climate change, as well as the political and social demand for more environmentally friendly production, require ongoing breeding progress. This study quantified long-term trends for breeding progress and ageing effects of yield, yield-related traits, and disease resistance traits from German variety trials for five cereal crops with a broad spectrum of genotypes. The varieties were grown over a wide range of environmental conditions during 1988–2019 under two intensity levels, without (I1) and with (I2) fungicides and growth regulators. Breeding progress regarding yield increase was the highest in winter barley followed by winter rye hybrid and the lowest in winter rye population varieties. Yield gaps between I2 and I1 widened for barleys, while they shrank for the other crops. A notable decrease in stem stability became apparent in I1 in most crops, while for diseases generally a decrasing susceptibility was found, especially for mildew, brown rust, scald, and dwarf leaf rust. The reduction in disease susceptibility in I2 (treated) was considerably higher than in I1. Our results revealed that yield performance and disease resistance of varieties were subject to considerable ageing effects, reducing yield and increasing disease susceptibility. Nevertheless, we quantified notable achievements in breeding progress for most disease resistances. This study indicated an urgent and continues need for new improved varieties, not only to combat ageing effects and generate higher yield potential, but also to offset future reduction in plant protection intensity.
The relation between public assistance and self-employment in census tracts: a long-term perspective
Authors: Patel Pankaj C. , Rietveld Cornelius A. , Richter Jack I. 
Published: October 2021

AbstractWe present evidence on the long-term relationship between the breadth (the proportion of households) and depth (the amount per household) of public assistance and the prevalence of self-employment in US neighbourhoods. The analysis of decennial data of 71,437 census tracts over four decades (1970 to 2000) shows that the poverty ratio lowers self-employment, and that breadth (but not depth) of public assistance mitigates the negative relationship between the poverty ratio and self-employment. The results are robust to alternate model specifications and are informative about the distributional effects of welfare spendings.
Impact of Multifidus Muscle Atrophy on the Occurrence of Secondary Symptomatic Adjacent Osteoporotic Vertebral Compression Fractures
Authors: Osterhoff Georg , Asatryan Garnik , Spiegl Ulrich J. A. , Pfeifle Christian , Jarvers Jan-Sven , Heyde Christoph-E. 
Published: October 2021

AbstractTo assess the potential influence of multifidus atrophy and fatty degeneration on the incidence of adjacent vertebral compression fractures within one year after the index fracture. In a retrospective cohort study, patients who underwent surgery for an OVCF were identified and baseline characteristics, fracture patterns and the occurrence of secondary adjacent fractures within one year were obtained by chart review. Multifidus muscle atrophy and fatty degeneration were determined on preoperative MRI or CT scans. In this analysis of 191 patients (mean age 77 years, SD 8, 116 female), OF type 3 was the most common type of OVCF (49.2%). Symptomatic adjacent OVCFs within one year after index fracture were observed in 23/191 patients (12%) at mean 12, SD 12 weeks (range 1–42 weeks) postoperatively. The mean multifidus muscle area was 264, SD 53 mm2 in patients with an adjacent vertebral fracture and 271, SD 92 mm2 in patients without a secondary fracture (p = 0.755). Mean multifidus fatty infiltration was graded Goutallier 2.2, SD 0.6 in patients with an adjacent fracture and Goutallier 2.2, SD 0.7 in patients without an adjacent fracture (p = 0.694). Pre-existing medication with corticosteroids was associated with the occurrence of an adjacent fracture (p = 0.006). Multifidus area and multifidus fatty infiltration had no significant effect on the occurrence of adjacent vertebral fractures within one year after the index fracture. Patients with a pre-existing medication with corticosteroids were more likely to sustain an adjacent fracture.
Burnout, stress and Type D personality amongst hospital/emergency physicians
Authors: Somville Francis , Van der Mieren Gerry , De Cauwer Harald , Van Bogaert Peter , Franck Erik 
Published: October 2021

Abstract
Introduction
In previous studies, physicians have been identified as a high-risk group for burnout.
Although the work environment has received more attention than specific determinants of personality traits, the latter might contribute to burnout.
Study objective.
We aimed to investigate the association of Type D personality, job and organizational determinants with burnout, stress and work engagement as outcome factors among emergency physicians and hospital physicians working in intensive care and surgery departments.
We specifically focused on our group of emergency physicians.

Methods
In this cross-sectional study, self-report questionnaires were distributed via social media using a specific survey link to 531 Belgian hospital physicians working at the Emergency Department, Intensive Care, and Surgery Department between October 21, 2018, and April 11, 2019. The survey instrument included questions about sociodemographic characteristics, job characteristics, organizational factors, job satisfaction, social support by supervisors and colleagues (Leiden Quality of Work Questionnaire for Medical Doctors) and Type D personality (Distress Scale-14) and as outcomes burnout (Oldenburg Burnout Inventory) and work engagement (Utrecht Work Engagement Scale). A multiple regression analysis was used to examine the associations between the determinants and each of the outcomes with emergency physicians as the study population.

Results
Eligible data were available for 436 questionnaires and involved 212 emergency physicians, 162 other hospital physicians (Intensive Care and Surgery Department) and 62 residents concerning both groups of physicians. Type D personality ranged from 28.5 to 29.1% in emergency physicians and other hospital physicians. Additionally, even after correcting for job-related and organizational factors, emergency physicians with Type D personality were seven times more likely to have a high risk for burnout.

Conclusion
As a result, this study offers a new perspective on the associations between burnout, stress and Type D personality. Type D personality might be a personality-related risk factor for burnout among emergency physicians. Therefore, we recommend enhanced prevention measures that take into account this individual factor in the further development of coaching programs. Improving the professional well-being of emergency physicians is necessary, especially in the scope of the recent COVID-19 pandemic, which has put a high demand on acute and emergency care departments.
Comprehensive characterization of central BCL-2 family members in aberrant eosinophils and their impact on therapeutic strategies
Authors: Odinius Timo O. , Buschhorn Lars , Wagner Celina , Hauch Richard T. , Dill Veronika , Dechant Marta , Buck Michele C. , Shoumariyeh Khalid , Moog Philipp , Schwaab Juliana , Reiter Andreas , Brockow Knut , Götze Katharina , Bassermann Florian , Höckendorf Ulrike , Branca Caterina , Jost Philipp J. , Jilg Stefanie 
Published: October 2021

AbstractPurposeHypereosinophilia represents a heterogenous group of severe medical conditions characterized by elevated numbers of eosinophil granulocytes in peripheral blood, bone marrow or tissue. Treatment options for hypereosinophilia remain limited despite recent approaches including IL-5-targeted monoclonal antibodies and tyrosine kinase inhibitors.MethodsTo understand aberrant survival patterns and options for pharmacologic intervention, we characterized BCL-2-regulated apoptosis signaling by testing for BCL-2 family expression levels as well as pharmacologic inhibition using primary patient samples from diverse subtypes of hypereosinophilia (hypereosinophilic syndromen = 18, chronic eosinophilic leukemia not otherwise specifiedn = 9, lymphocyte-variant hypereosinophilian = 2, myeloproliferative neoplasm with eosinophilian = 2, eosinophilic granulomatosis with polyangiitisn = 11, reactive eosinophilian = 3).ResultsContrary to published literature, we found no difference in the levels of the lncRNAMorrbidand its targetBIM. Yet, we identified a near complete loss of expression of pro-apoptoticPUMAas well as a reduction in anti-apoptoticBCL-2. Accordingly,BCL-2inhibition using venetoclax failed to achieve cell death induction in eosinophil granulocytes and bone marrow mononuclear cells from patients with hypereosinophilia. In contrast,MCL1inhibition using S63845 specifically decreased the viability of bone marrow progenitor cells in patients with hypereosinophilia. In patients diagnosed with Chronic Eosinophilic Leukemia (CEL-NOS) or Myeloid and Lymphatic Neoplasia with hypereosinophilia (MLN-Eo) repression of survival was specifically powerful.ConclusionOur study shows thatMCL1inhibition might be a promising therapeutic option for hypereosinophilia patients specifically for CEL-NOS and MLN-Eo.