bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme
Authors: Pechlaner Maria , van Gunsteren Wilfred F. , Hansen Niels , Smith Lorna J. 
Published: March 2022

AbstractIn protein simulation or structure refinement based on values of observable quantities measured in (aqueous) solution, solvent (water) molecules may be explicitly treated, omitted, or represented by a potential of mean-solvation-force term, depending on protein coordinates only, in the force field used. These three approaches are compared for hen egg white lysozyme (HEWL). This 129-residue non-spherical protein contains a variety of secondary-structure elements, and ample experimental data are available: 1630 atom–atom Nuclear Overhauser Enhancement (NOE) upper distance bounds, 213 3 J-couplings and 200 S2 order parameters. These data are used to compare the performance of the three approaches. It is found that a molecular dynamics (MD) simulation in explicit water approximates the experimental data much better than stochastic dynamics (SD) simulation in vacuo without or with a solvent-accessible-surface-area (SASA) implicit-solvation term added to the force field. This is due to the missing energetic and entropic contributions and hydrogen-bonding capacities of the water molecules and the missing dielectric screening effect of this high-permittivity solvent. Omission of explicit water molecules leads to compaction of the protein, an increased internal strain, distortion of exposed loop and turn regions and excessive intra-protein hydrogen bonding. As a consequence, the conformation and dynamics of groups on the surface of the protein, which may play a key role in protein–protein interactions or ligand or substrate binding, may be incorrectly modelled. It is thus recommended to include water molecules explicitly in structure refinement of proteins in aqueous solution based on nuclear magnetic resonance (NMR) or other experimentally measured data.
On the role of eviction in group living sex changers
Authors: Iwasa Yoh , Yamaguchi Sachi 
Published: March 2022

AbstractIn most sex-changing fishes in coral reefs, a dominant male and multiple females form a mating group (harem). In a few species, the subordinates are simultaneous hermaphrodites that may act as sneakers. In this paper, we ask whether the subordinates in most sex changers choose to be female or whether they are forced to give up their male function to avoid eviction by the harem holder. We consider a game model in which (1) the dominant male evicts some hermaphroditic subordinates if the risk of sperm competition in regard to fertilizing eggs is high, and (2) each subordinate individual chooses its own sex allocation considering the risk of being evicted. In the evolutionarily stable state, the dominant male evicts subordinates only when the subordinates vary greatly in their reproductive resources. All the subordinate individuals are female if the summed male function of the subordinates is smaller than that of the dominant male. Otherwise, all the subordinates are hermaphrodites, and the large individuals have the same male investment but a greatly different female investment, while small individuals have a reduced male investment to avoid eviction risk. We conclude that situations in which the sex allocation of subordinates is affected by the possibility of eviction by the harem holder are rather limitedSignificance statementWe studied the role of eviction in social evolution. In most sex-changing fishes in coral reefs, a dominant male and multiple females form a mating group. In a few species, subordinates are simultaneous hermaphrodites. We asked whether the subordinates are forced to give up their male function to avoid eviction by the harem holder. We examined a game model in which the dominant male evicts hermaphroditic subordinates with a high risk of sperm competition, and each subordinate chooses its own sex allocation considering the eviction risk. We derived mathematical conditions for when subordinates are females or hermaphrodites in the ESS. The model demonstrated that the control by the dominant over subordinate reproductive decisions is rather limited.
Nationwide Study on Stress Perception Among Surgical Residents
Authors: Guglielmetti Laura C. , Gingert Christian , Holtz Anna , Westkämper Reinhard , Lange Jochen , Adamina Michel 
Published: March 2022

AbstractObjectiveDeclining number of applicants and high attrition of residents are a dire reality. Surgeons in training are confronted to various stressors which interfere with their performance and may promote burnout. This study measures stress levels of Swiss surgical residents.MethodsSwiss surgery residents taking the Surgical Basic Exam from 2016 to 2020 completed the Perceived Stress Scale 10 (PSS). The PSS measures how unpredictable, uncontrollable, and overloaded the respondents evaluate their work life. Scores up to 13 are normal, and scores around 20 are highly pathologic. High subscores of helplessness (PH) and lower subscores of self‐efficacy (PSE) indicate distress.ResultsA total of 1694 questionnaires were evaluated (return rate 95.7%). Resident median (m) age was 29 years, 43.5% were female, and 72.7% of the residents were in their first 2 years of training. Residents reported a high PSS (m = 15), a high PH (m = 9), and an ordinary PSE (m = 5). Females reported worse PSS (p < 0.001), PH (p < 0.001), and PSE (p = 0.036). In multivariable analysis, male sex (p < 0.001), aiming at orthopedic (p = 0.017) or visceral surgery (p = 0.004), and French as mother tongue (p = 0.037) predicted lower stress levels, while graduating from a country not adjacent to Switzerland led to higher stress (p = 0.047).ConclusionPerceived stress levels are high in this prospective and representative cohort study of Swiss surgical residents. Females endured significantly worse stress and helplessness levels than males. These figures are worrisome as they may directly contribute to the declining attractivity of surgical residencies. Detailed sex‐specific analysis and correction of stressors are urgently needed to improve residency programs.
Update Immunglobulin-A-Vaskulitis
Authors: Neumann Thomas 
Published: March 2022

ZusammenfassungDie Immunglobulin-A-Vaskulitis (IgAV) ist eine systemische Vaskulitis der kleinen Gefäße mit Ig(Immunglobulin)A-Immunkomplexbildung und einem breiten Spektrum klinischer Konstellationen. Typische Manifestationen sind Purpura, Arthralgien oder Arthritiden, Enteritis und Glomerulonephritis. Die IgAV ist die häufigste Vaskulitis im Kindesalter mit meist unkompliziertem und selbstlimitierendem Verlauf. Erwachsene erkranken deutlich seltener an einer IgAV, wobei die Verläufe insbesondere bei renaler oder gastrointestinaler Manifestation komplizierter sind. Verschiedene Trigger der IgAV, darunter Infektionen, wurden beschrieben, wobei eine gestörte Glykosylierung von IgA1 mit konsekutiver Freilegung von Bindungsstellen für Autoantikörper die pathophysiologische Voraussetzung für die Vaskulitis ist. Therapeutische Strategien mit Immunsuppressiva sind bisher mit geringer Evidenz unterlegt, berücksichtigen die Schwere der Organmanifestationen und orientieren sich an den Empfehlungen zur Behandlung anderer Vaskulitiden der kleinen Gefäße. Benigne Verläufe werden symptomatisch behandelt. Die langfristige Prognose der IgAV ist von der renalen Manifestation beeinflusst.
Selective vulnerability of tripartite synapses in amyotrophic lateral sclerosis
Authors: Broadhead Matthew J. , Bonthron Calum , Waddington Julia , Smith William V. , Lopez Maite F. , Burley Sarah , Valli Jessica , Zhu Fei , Komiyama Noboru H. , Smith Colin , Grant Seth G. N. , Miles Gareth B. 
Published: March 2022

AbstractAmyotrophic Lateral Sclerosis (ALS) is a fatal neurodegenerative disorder. Separate lines of evidence suggest that synapses and astrocytes play a role in the pathological mechanisms underlying ALS. Given that astrocytes make specialised contacts with some synapses, called tripartite synapses, we hypothesise that tripartite synapses could act as the fulcrum of disease in ALS. To test this hypothesis, we have performed an extensive microscopy-based investigation of synapses and tripartite synapses in the spinal cord of ALS model mice and post-mortem human tissue from ALS cases. We reveal widescale synaptic changes at the early symptomatic stages of the SOD1G93a mouse model. Super-resolution microscopy reveals that large complex postsynaptic structures are lost in ALS mice. Most surprisingly, tripartite synapses are selectively lost, while non-tripartite synapses remain in equal number to healthy controls. Finally, we also observe a similar selective loss of tripartite synapses in human post-mortem ALS spinal cords. From these data we conclude that tripartite synaptopathy is a key hallmark of ALS.
Work of breathing at different tidal volume targets in newborn infants with congenital diaphragmatic hernia
Authors: Lee Rebecca , Hunt Katie A. , Williams Emma E. , Dassios Theodore , Greenough Anne 
Published: March 2022

AbstractCongenital diaphragmatic hernia (CDH) results in varying degrees of pulmonary hypoplasia. Volume targeted ventilation (VTV) is a lung protective strategy but the optimal target tidal volume in CDH infants has not previously been studied. The aim of this study was to test the hypothesis that low targeted volumes would be better in CDH infants as determined by measuring the work of breathing (WOB) in CDH infants, at three different targeted tidal volumes. A randomised cross-over study was undertaken. Infants were eligible for inclusion in the study after surgical repair of their diaphragmatic defect. Targeted tidal volumes of 4, 5, and 6 ml/kg were each delivered in random order for 20-min periods with 20-min periods of baseline ventilation between. WOB was assessed and measured by using the pressure–time product of the diaphragm (PTPdi). Nine infants with a median gestational age at birth of 38 + 4 (range 36 + 4–40 + 6) weeks and median birth weight 3202 (range 2855–3800) g were studied. The PTPdi was higher at 4 ml/kg than at both 5, p = 0.008, and 6 ml/kg, p = 0.012.Conclusion: VTV of 4 ml/kg demonstrated an increased PTPdi compared to other VTV levels studied and should be avoided in post-surgical CDH infants.

What is Known:• Lung injury secondary to mechanical ventilation increases the mortality and morbidity of infants with CDH.• Volume targeted ventilation (VTV) reduces ‘volutrauma’ and ventilator-induced lung injury in other neonatal intensive care populations.

What is New:• A randomised cross-over trial was carried out investigating the response to different VTV levels in infants with CDH.• Despite pulmonary hypoplasia being a common finding in CDH, a VTV of 5ml/kg significantly reduced the work of breathing in infants with CDH compared to a lower VTV level.
Therapeutic drug monitoring in children and adolescents with schizophrenia and other psychotic disorders using risperidone
Authors: Taurines R. , Fekete S. , Preuss-Wiedenhoff A. , Warnke A. , Wewetzer C. , Plener P. , Burger R. , Gerlach M. , Romanos M. , Egberts K. M. 
Published: March 2022

AbstractRisperidone is commonly used to treat different psychiatric disorders worldwide. Knowledge on dose–concentration relationships of risperidone treatment in children and adolescents with schizophrenia or other psychotic disorders is, however, scarce and no age-specific therapeutic ranges have been established yet. Multicenter data of a therapeutic drug monitoring service were analyzed to evaluate the relationship between risperidone dose and serum concentration of the active moiety (risperidone (RIS) plus its main metabolite 9-hydroxyrisperidone (9-OH-RIS)) in children and adolescents with psychotic disorders. Patient characteristics, doses, serum concentrations and therapeutic outcomes were assessed by standardized measures. The study also aimed to evaluate whether the therapeutic reference range for adults (20–60 ng/ml) is applicable for minors. In the 64 patients (aged 11–18 years) included, a positive correlation between daily dose and the active moiety (RISam) concentration was found (rs = 0.49, p = 0.001) with variation in dose explaining 24% (rs2 = 0.240) of the variability in serum concentrations. While the RISam concentration showed no difference, RIS as well 9-OH-RIS concentrations and the parent to metabolite ratio varied significantly in patients with co-medication of a CYP2D6 inhibitor. Patients with extrapyramidal symptoms (EPS) had on average higher RISam concentrations than patients without (p = 0.05). Considering EPS, the upper threshold of the therapeutic range of RISam was determined to be 33 ng/ml. A rough estimation method also indicated a possibly decreased lower limit of the preliminary therapeutic range in minors compared to adults. These preliminary data may contribute to the definition of a therapeutic window in children and adolescents with schizophrenic disorders treated with risperidone. TDM is recommended in this vulnerable population to prevent concentration-related adverse drug reactions.
Far-UV circular dichroism signatures indicate fluorophore labeling induced conformational changes of penetratin
Authors: Zsila Ferenc 
Published: March 2022

AbstractFluorescent labeling is a broadly utilized approach to assess in vitro and in vivo behavior of biologically active, especially cell-penetrating and antimicrobial peptides. In this communication, far-UV circular dichroism (CD) spectra of penetratin (PEN) fluorophore conjugates reported previously have been re-evaluated. Compared to the intrinsically disordered native peptide, rhodamine B and carboxyfluorescein derivatives of free and membrane-bound PEN exhibit extrinsic CD features. Potential sources of these signals displayed above 220 nm are discussed suggesting the contributions of both intra- and intermolecular chiral exciton coupling mechanisms. Careful evaluation of the CD spectra of fluorophore-labeled peptides is a valuable tool for early detection of labeling-provoked structural alterations which in turn may modify the membrane binding and cellular uptake compared to the unconjugated form.
Verbraucherverschuldung und -überschuldung in Zeiten von COVID-19
Authors:   Überblick
Published: March 2022

ZusammenfassungVer- und Überschuldung von Verbraucher:innen engt finanzielles selbstbestimmtes Handeln ein. Aufgabe des Staates ist es, dafür Sorge zu tragen, dass selbst in einer Pandemie ein Mindestmaß an Selbstbestimmung gewährleistet wird. Wo liegt die Grenze für dieses Mindestmaß? Welche Verantwortung sollte eine mit der Wirtschafts- und Sozialpolitik zu verzahnende Verbraucherpolitik übernehmen? 80 Teilnehmer:innen aus Wissenschaft, Verbraucherschutz, Sozialverbänden, Wirtschaft und Ministerien diskutierten am 16.12.2021 auf Einladung des Sachverständigenrats für Verbraucherfragen drei Themen: (1) Konzepte, Entwicklungen, Ursachen der Verbraucherver- und Verbraucherüberschuldung, (2) deren gesellschaftlichen Kontext, sowie (3) Maßnahmen zur Sicherung ökonomischer Selbstbestimmung. Wir veröffentlichen ausgewählte Beiträge.
Ursachen der Verbraucherverschuldung
Authors: Korczak Dieter 
Published: March 2022

AbstractOver-indebtedness of private households has been a problem in Germany for decades. Over-indebtedness depends on both the economic and financial vulnerability of people and their resilience potential. Social, economic and individual causes and triggers overlap in the process of over-indebtedness. Therefore, for the systematic analysis of over-indebtedness, a differentiation of the causes, reasons and triggers is essential. The article also presents examples.
Inflationsausblick — Kosten des Krieges treiben Inflation in neue Höhen
Authors: Mayr Johannes 
Published: March 2022

AbstractThe Russian government’s attack on Ukraine and the spiral of sanctions that has been set in motion have heightened inflationary pressure — especially in Europe. The EU’s high dependency on Russian oil and gas imports harbours the risk that inflation in Europe will rise significantly and that the economy will suffers from a loss of purchasing power. The pressure on policymakers to take counter-measures is growing. However, the options are limited in the short term and economically very costly. And longer-term consequences must be taken into account. Energy policy and climate policy must be closely linked.
XNAT-PIC: Extending XNAT to Preclinical Imaging Centers
Authors: Zullino Sara , Paglialonga Alessandro , Dastrù Walter , Longo Dario Livio , Aime Silvio 
Published: March 2022

AbstractMolecular imaging generates large volumes of heterogeneous biomedical imagery with an impelling need of guidelines for handling image data. Although several successful solutions have been implemented for human epidemiologic studies, few and limited approaches have been proposed for animal population studies. Preclinical imaging research deals with a variety of machinery yielding tons of raw data but the current practices to store and distribute image data are inadequate. Therefore, standard tools for the analysis of large image datasets need to be established. In this paper, we present an extension of XNAT for Preclinical Imaging Centers (XNAT-PIC). XNAT is a worldwide used, open-source platform for securely hosting, sharing, and processing of clinical imaging studies. Despite its success, neither tools for importing large, multimodal preclinical image datasets nor pipelines for processing whole imaging studies are yet available in XNAT. In order to overcome these limitations, we have developed several tools to expand the XNAT core functionalities for supporting preclinical imaging facilities. Our aim is to streamline the management and exchange of image data within the preclinical imaging community, thereby enhancing the reproducibility of the results of image processing and promoting open science practices.
Liquefaction effects on the fundamental frequency of monopile supported offshore wind turbines (OWTs)
Authors: Demirci Hasan Emre , Jalbi Saleh , Bhattacharya Subhamoy 
Published: March 2022

AbstractOffshore Wind Turbines (OWTs) are dynamically sensitive structures and as a result estimating the natural frequency of the whole system taking into effect the flexibility of the foundation is one of the major design considerations. The natural frequency is necessary to predict the long-term performance as well as the fatigue life. OWTs are currently being constructed in seismically active regions such as the United States, China, India and Taiwan and there is a need for design considerations for OWTs located in seismic zones. Though OWTs are relatively less sensitive to earthquakes than typical structures, liquefaction of soil surrounding monopiles may have serious implications on the dynamic performance of the system. During liquefaction there is a loss of support along the depth of the monopile which noticeably reduces the stiffness of the system. This results in a decrease of the fundamental frequency and may cause resonating effects with high energy wave loads up until liquefaction effects are reduced with time. Therefore, these resonating effects will increase the fatigue damage and/or the overall accumulated rotation of the structure. Therefore, in this paper, the effect of liquefaction on the natural frequency of OWTs was considered through a parametric study which considers various soil conditions, liquefaction depths (DL), monopile diameters (D) and monopile lengths (LP). The finite element method used in this parametric study was validated via an analytical solution available in literature and a large-scale experiment which considers a fixed base condition. The study shows that the change in the natural frequency under various liquefaction depths is not significantly influenced by monopile diameter when the length is kept constant. On the other hand, the monopile length has a more detrimental effect and the aspect ratio is that LP/D is a significant non-dimensional term governing dynamic behaviour of OWT systems in the case of liquefaction. In addition, it is shown that the overall results are more sensitive in looser soils and special design considerations are provided for different ground conditions. Finally, based on analytical solutions provided in literature, a simplified method is presented to estimate the change of the natural frequency taking into account the liquefaction depth which can be easily programmed in a spreadsheet type program followed by a step-by-step solved example which also serves the purpose of verification and validation.
Virus invasions of the New Zealand flora
Authors: Guy P. L. , Delmiglio C. , Pearson M. N. 
Published: March 2022

AbstractMore than 200 plant viruses and many of their invertebrate vectors have invaded New Zealand (NZ) in the last two centuries. All of these invaders are associated with introduced agricultural, horticultural and/or weed species. At least 16 of the viruses have invaded the native flora, including some rare and critically endangered species. Patterns are emerging: aphid transmitted viruses which are able to infect species from a number of families are prominent. For example, cucumber mosaic virus infects native species from seven families. There are also examples of viruses with more restricted host ranges invading individual families, particularly the native grasses. The yellow dwarf viruses have escaped from cereals and pasture into native grasses. Some of the species are also native to Australia and the Pacific Islands and the review and its literature should be of interest to those working further afield. Prospects for controlling or mitigating the effects of the viruses in agricultural systems have limited application in the native flora but they are relevant to propagation and rescue strategies. Biosecurity measures are not only the first line of defence against threats to agriculture but also to the conservation estate. The protection of native floras from virus invasion is another justification for the control measures and legislative procedures already in place to protect agriculture. High throughput sequencing to detect all viruses at the border, and genetic engineering and RNAi technologies to mitigate the effects of invasions are promising developments for the protection of the native flora.