julilili42/papers huggingface dataset:
σ0π2 Singlet Ground State Carbenes Undergo Least-Motion Reactions with H2 and Alkenes
2021-10-11

Ground state singlet carbenes commonly feature σ<sup>2</sup>π<sup>0</sup> orbital occupations and are known for their concerted σ-bond insertion and cycloaddition reactions. Despite the facility of these transformations, orbital symmetry conservation forces them into non-least-motion π-approach reaction pathways. This situation completely changes when the singlet σ<sup>0</sup>π<sup>2</sup> electron configuration becomes the ground state, which we show here by means of high-level CCSD(T) geometry optimizations. Carbenes like the experimentally known 2<i>H</i>-imidazol-2-ylidene react with H<sub>2</sub> and ethylene with negligible or no barrier in a σ-fashion, which effectively corresponds to a least-motion reaction trajectory.
Monitoring Processes and Their Neuronal Correlates as the Basis of Auditory Verbal Hallucinations in a Non-clinical Sample
2021-10-11

Auditory verbal hallucinations (AVH) are a characteristic symptom of psychosis. An influential cognitive model accounting for the mechanisms in the generation of AVHs describes a defective monitoring of inner speech, leading to the misidentification of internally generated thoughts as externally generated events. In this study, we utilized an inner speech paradigm during a simultaneous measurement with functional near-infrared spectroscopy (fNIRS) and functional magnetic resonance imaging (fMRI), in order to replicate the findings of neural correlates of inner speech and auditory verbal imagery (AVI) in healthy subjects, reported in earlier studies, and to provide the first validation of the paradigm for fNIRS measurements. To this end, 20 healthy subjects were required to generate and silently recite first and second person sentences in their own voice (inner speech) and imagine the same sentences in a different, alien voice (AVI). Furthermore, questionnaires were deployed to assess the predisposition to acoustic hallucinations and schizotypal traits to investigate their connection to activation patterns associated with inner speech and monitoring processes. The results showed that both methods, fNIRS and fMRI, exhibited congruent activations in key brain areas, claimed to be associated with monitoring processes, indicating that the paradigm seems to be applicable using fNIRS alone. Furthermore, the results showed similar brain areas activated during inner speech and monitoring processes to those from earlier studies. However, our results indicate that the activations were dependent more on the sentence form and less on the imaging condition, showing more active brain areas associated with second person sentences. Integration of the sentence construction into the model of inner speech and deficient monitoring processes as the basis for the formation of AVHs should be considered in further studies. Furthermore, negative correlations between questionnaires' scores and activations in precentral gyrus and premotor cortex indicate a relationship of schizotypal characteristics and a deficient activation pattern.
Chronotype and organizational citizenship behavior during the COVID-19 restriction phase in Germany
2021-10-11

Here, we researched the effects of the COVID-19 restriction measures on learning/work-related characteristics (working hours, creativity in problem-solving approaches/organizational citizenship behavior (OCB)) depending on chronotype of N = 681 German residents (mean age: 28.63 years, SD: 10.49 years). The data were collected with an online questionnaire from 18 May to 17 June 2020, during the most restrictive phase in Germany. We analyzed participants studying/working in home offices only. Morningness showed positive, while eveningness showed negative correlations to OCB. Morning types worked their usual working times, while evening types took more and longer breaks. In remote work, morning types felt more creative developing problem-solving approaches, while evening types reported the opposite. Our results suggest that remote working is not beneficial for evening types when performance components are concerned, even though they can choose their working time freely which benefits their biological rhythm. This study should be repeated with workers on a large scale to confirm these results.
The German Gestational Diabetes Study (PREG): Rationale, Methodology and Design
2021-10-11

Abstract Introduction Since the introduction of the new International Association of the Diabetes and Pregnancy Study Groups (IADPSG) criteria for gestational diabetes mellitus (GDM) in 2012, diagnosis and treatment of GDM has improved. But even well-treated GDM might still have impact on long-term health of the mother and her offspring, though, this relation has not been conclusively studied yet. Methods The multicenter PREG study is designed to metabolically and phenotypically characterize women with a 75 g five-point oral glucose tolerance test (OGTT) during and repeatedly after pregnancy. The offspring of the study participants are followed up until adulthood with developmental tests and metabolic and epigenetic phenotyping in the PREG offspring study. By in-depth phenotyping of the mother and her offspring, we aim to elucidate the relationship of maternal hyperglycemia during pregnancy and adequate treatment and its impact on the long-term health for both. Ethics and dissemination The study protocol has been reviewed and approved by the ethics committee of the University Hospital Tübingen (protocol numbers 218/2012BO2 and 617/2020BO1), the ethics committee of the Technical University Dresden (protocol number EK263072013), the ethics committee of the medical school of the Heinrich Heine University Düsseldorf (protocol number 4051) and the ethics committee of the medical school of University of Leipzig (protocol number 038-15-09032015). The results will be disseminated through conference presentations and peer-reviewed publications. Registration The PREG study and the PREG offspring study are registered with Clinical Trials ( ClinicalTrials.gov Identifiers: NCT04270578 , NCT04722900 ). Strengths and limitations of this study The main strength of the multicenter PREG study are the in-depth phenotyping of mothers during pregnancy and repeatedly after delivery. Data acquisition and sample handling are done according to standard operating procedures in all study sites, thus, ensuring a high quality for each data point. A PREG biobank is set up and samples are available for researchers of the German Center for Diabetes Research (DZD). Children of the study participants are repeatedly examined to cover the period of childhood and adolescence. The PREG study is not planned as a population-based cohort but is enriched for GDM cases. Data Availability Statement All requests for data and materials will be promptly reviewed by the Data Access Steering Committee to verify whether the request is subject to any intellectual property or confidentiality obligations. Individual-level data may be subject to confidentiality. Any data and materials that can be shared will be released via a Material Transfer Agreement.
Metagenomic Sequencing of Multiple Soil Horizons and Sites in Close Vicinity Revealed Novel Secondary Metabolite Diversity
2021-10-12

This study helped uncover the biosynthesis potential of forest soils via exploration of shotgun metagenome and amplicon sequencing methods and showed that both methods are needed to expose the full microbial diversity in soil. Based on our metagenome mining results, we suggest revising the historical strategy of sampling soils from far-flung places, as we found a significant number of novel and diverse BGCs and domains even in different soils that are very close to each other.
Molecular Flexibility of Antibodies Preserved Even in the Dense Phase after Macroscopic Phase Separation
2021-10-12

Antibody therapies are typically based on high-concentration formulations that need to be administered subcutaneously. These conditions induce several challenges, inter alia a viscosity suitable for injection, sufficient solution stability, and preservation of molecular function. To obtain systematic insights into the molecular factors, we study the dynamics on the molecular level under strongly varying solution conditions. In particular, we use solutions of antibodies with poly(ethylene glycol), in which simple cooling from room temperature to freezing temperatures induces a transition from a well-dispersed solution into a phase-separated and macroscopically arrested system. Using quasi-elastic neutron scattering during <i>in situ</i> cooling ramps and in prethermalized measurements, we observe a strong decrease in antibody diffusion, while internal flexibility persists to a significant degree, thus ensuring the movement necessary for the preservation of molecular function. These results are relevant for a more dynamic understanding of antibodies in high-concentration formulations, which affects the formation of transient clusters governing the solution viscosity.
Does more maths and natural sciences in high school increase the share of female STEM workers? Evidence from a curriculum reform
2021-10-12

This paper studies the consequences of a curriculum reform of the last two years of high school in one of the German federal states on the share of male and female students who complete degrees in STEM subjects and later work in STEM occupations. The reform had two important aspects: (i) it equalized all students' exposure to maths by making advanced maths compulsory in the last two years of high school; and (ii) increased the instruction time from three to four hours per week and increased the level of instruction in maths and the natural sciences for some 80% of students, more so for females than for males. Our results suggest that, despite its substantial nature, the reform did not change the share of men completing STEM degrees but reduced the share of women graduating from STEM programmes. Moreover, we do not find general reform effects on the share of individuals working in STEM occupations after graduation for both men and women.
Protoplanet collisions: Statistical properties of ejecta
2021-10-12

ABSTRACT The last phase of the formation of rocky planets is dominated by collisions among Moon- to Mars-sized planetary embryos. Simulations of this phase need to handle the difficulty of including the post-impact material without saturating the numerical integrator. A common approach is to include the collision-generated material by clustering it into few bodies with the same mass and uniformly scattering them around the collision point. However, this approach oversimplifies the properties of the collision material by neglecting features that can play important roles in the final structure and composition of the system. In this study, we present a statistical analysis of the orbital architecture, mass, and size distributions of the material generated through embryo–embryo collisions and show how they can be used to develop a model that can be directly incorporated into the numerical integrations. For instance, results of our analysis indicate that the masses of the fragments follow an exponential distribution with an exponent of −2.21 ± 0.17 over the range of 10−7 to 2 × 10−2 Earth-masses. The distribution of the post-impact velocities show that a large number of fragments are scattered towards the central star. The latter is a new finding that may be quite relevant to the delivery of material from the outer regions of the asteroid belt to the accretion zones of terrestrial planets. Finally, we present an analytical model for the 2D distribution of fragments that can be directly incorporated into numerical integrations.
Genetic structure in patchy populations of a candidate foundation plant: a case study ofLeymus chinensisusing genetic and clonal diversity
2021-10-12

Abstract Premise The distribution of genetic diversity on the landscape has critical ecological and evolutionary implications. This may be especially the case on a local scale for foundation plant species because they create and define ecological communities, contributing disproportionately to ecosystem function. Methods We examined the distribution of genetic diversity and clones, which we defined first as unique multilocus genotypes (MLG), and then by grouping similar MLGs into multilocus lineages. We used 186 markers from inter‐simple sequence repeats (ISSR) across 358 ramets from 13 patches of the foundation grass Leymus chinensis . We examined the relationship between genetic and clonal diversities, their variation with patch size, and the effect of the number of markers used to evaluate genetic diversity and structure in this species. Results Every ramet had a unique MLG. Almost all patches consisted of individuals belonging to a single multilocus lineages. We confirmed this with a clustering algorithm to group related genotypes. The predominance of a single lineage within each patch could be the result of the accumulation of somatic mutations, limited dispersal, some sexual reproduction with partners mainly restricted to the same patch, or a combination of all three. Conclusions We found strong genetic structure among patches of L. chinensis . Consistent with previous work on the species, the clustering of similar genotypes within patches suggests that clonal reproduction combined with somatic mutation, limited dispersal, and some degree of sexual reproduction among neighbors causes individuals within a patch to be more closely related than among patches.
The effects of nitroxide structure upon 1H Overhauser dynamic nuclear polarization efficacy at ultralow-field
2021-10-12

The efficacy in 1H Overhauser dynamic nuclear polarization in liquids at ultralow magnetic field (ULF, B0 = 92 ± 0.8 μT) and polarization field (Bp = 1–10 mT) was studied for a broad variety of 26 different spin probes. Among others, piperidine, pyrrolidine, and pyrroline radicals specifically synthesized for this study, along with some well-established commercially available nitroxides, were investigated. Isotope-substituted variants, some sterically shielded reduction-resistant nitroxides, and some biradicals were included in the measurements. The maximal achievable enhancement, Emax, and the radio frequency power, P1/2, needed for reaching Emax/2 were measured. Physico-chemical features such as molecular weight, spectral linewidth, heterocyclic structure, different types of substituents, deuteration, and 15N-labeling as well as the difference between monoradicals and biradicals were investigated. For the unmodified nitroxide radicals, the Emax values correlate with the molecular weight. The P1/2 values correlate with the spectral linewidth and are additionally influenced by the type of substituents neighboring the nitroxide group. The nitroxide biradicals with high intramolecular spin–spin coupling show low performance. Nitroxides enriched with 15N and/or 2H afford significantly higher |Emax| and require lower power to do so, compared to their unmodified counterparts containing at natural abundance predominantly 14N and 1H. The results allow for a correlation of chemical features with physical hyperpolarization-related properties and indicate that small nitroxides with narrow spectral lines have clear advantages for the use in Overhauser dynamic nuclear polarization experiments. Perdeuteration and 15N-labeling can be used to additionally boost the spin probe performance.
Isolated cytokine‐enriched pericardial effusion: A likely key feature for Aymé‐Gripp syndrome
2021-10-12

Abstract Aymé‐Gripp syndrome is a multisystemic disorder caused by a heterozygous variation in the MAF gene (OMIM*177075). Key features are congenital cataracts, sensorineural hearing loss, and a characteristic facial appearance. In a proportion of individuals, pericardial effusion or pericarditis has been reported as part of the phenotypic spectrum. In the present case, a large persistent cytokine‐enriched pericardial effusion was the main pre‐ and postnatal symptom that led to the clinical and later molecular diagnosis of Aymé‐Gripp syndrome. In the postnatal course, the typical Aymé‐Gripp syndrome‐associated features bilateral cataracts and hearing loss were diagnosed. We propose that activating dominant variants in the cytokine‐modulating transcription factor c‐MAF causes cytokine‐enriched pericardial effusions possibly representing a key feature of Aymé‐Gripp syndrome.
A Pilot Event-Related Potentials Study on Mechanisms Underlying a tDCS-Enhanced Food-Specific Response Inhibition Task for Patients With Binge Eating Disorder
2021-10-12

Behavioural studies demonstrate alterations in cognitive functioning, particularly impaired response inhibition and increased attentional bias towards food in binge eating disorder (BED). This pilot study aimed to investigate the neurophysiological processing of a food-specific inhibition training combined with anodal transcranial direct current stimulation (tDCS) of the right dorsolateral prefrontal cortex (DLPFC) in 16 patients with BED (mean age = 38.6, mean BMI = 33.7 kg/m 2 ). Patients performed a food-specific antisaccade task at baseline (T0) and in a cross-over design with verum vs. sham stimulation at T1 and T2. We investigated (i) event-related potentials (ERPs; N2, ERN and P3 amplitudes) while executing the task at baseline, (ii) whether baseline ERPs would predict task performance at T1 and T2 and (iii) associations between ERPs, eating disorder pathology and impulsivity at baseline. The mean amplitude of N2 was less pronounced in erroneous saccades (ES) than correct saccades (CS), whereas ERN and P3 mean amplitudes were more pronounced in ES. Moreover, the P3 mean amplitude of ES predicted the percentage of ES at both follow up-measurements irrespective of the applied stimulation (sham vs. verum). N2 in trials with correct saccades were negatively correlated with nonplanning trait impulsivity, while P3 in erroneous antisaccade trials was negatively correlated with food-related impulsivity. Overall, the findings of reduced ERN, enhanced P3 and N2 amplitude might be interpreted as difficulties in response inhibition towards food in individuals with BED. In particular, P3 predicts task outcome at follow-up and might represent a potential marker for inhibitory control processes.
Aged human iPSC-RPE organoid cultures display hallmarks of drusen formation
2021-10-12

Abstract Age-related macular degeneration (AMD) is among the most common causes of irreversible vision loss. Disease progression is strongly associated with age-related pathological changes of retinal pigment epithelial (RPE) cells, such as accumulation of intracellular lipid-containing cell debris, extracellular lipid-rich deposits (drusen) and collagen-rich basal laminar deposits. Current AMD models provide a limited understanding of the complex pathomechanisms, revealing the lack of adequate physiological human AMD models. In this study, we developed an in vitro model applicable for the exploration of AMD pathomechanisms and risk factors for AMD progression and drusen formation. Advanced 3D culturing technologies allow long-term cultivation of hiPSC-derived RPE organoids (RPEorg) for up to 360 days, which is the time frame necessary for the development of an AMD-like phenotype. Aged RPEorg exhibit hallmarks of AMD and age-related alterations such as increased autofluorescence, accumulation of lipid droplets, calcification, and the formation of extracellular clusters of the drusen-associated proteins such as apolipoprotein E (APOE) and tissue inhibitor of metalloproteinases 3 (TIMP3). Electron microscopy further reveals drusen-like extracellular deposits mimicking the signs of late drusen formation and AMD progression. In summary, our results demonstrate that hiPSC-derived 3D RPEorg provide a promising model to study age-associated RPE pathology and drusen formation. We show here that RPEorg are applicable for disease modelling studies and early stages of drug development and provide the opportunity to uncover inter-individual genetic and epigenetic factors that alter the course of the disease.
Survival of planet-induced vortices in 2D disks
2021-10-12

Context. Several observations of protoplanetary disks reveal non-axisymmetric features, which are often interpreted as vortices. Numerical modeling has repeatedly shown that gap-opening planets are capable of producing large and long-lasting vortices at their outer gap edge, making massive planets popular candidates as the source of such features. Aims. We explore the lifetime of vortices generated by Jupiter-sized planets as a function of the thermal relaxation timescale, the level of turbulence, and the effect of disk self-gravity. Methods. We conduct 2D numerical simulations using the hydrodynamics codes PLUTO and FARGO , scanning through several physical and numerical parameters. Vortex properties are automatically extracted from thousands of simulation snapshots. Results. We find that vortices that spawn at the outer gap edge can survive for about 100–3000 planetary orbits, with the shortest lifetimes occurring for moderately efficient dissipation and cooling. However, we also observe a different regime of long-lasting vortices with lifetimes of at least 15 000 orbits for very low viscosity and very short thermal relaxation timescales. Disk self-gravity significantly shortens the lifetime of regular vortices but still allows long-lived ones to survive. Conclusions. Our results suggest that the cooling timescale plays an important role in vortex formation and lifetime and that planet-generated vortices should be observable at large distances from the star for typical thermal relaxation timescales and low turbulence levels.
Zeit im Lied
2021-10-12

Abstract This article focuses on Opitz’s well-known song “Ach Liebste/ laß vns eilen” and its intercultural contexts. While so far mainly ancient texts (Horace/ carpe-diem motif) as well as sonnets and odes of Ronsard have been analyzed as models and intertextual references, the author here examines the Air de Cour “Ma belle je vous prie” by the French composer Gabriel Bataille as a model. The analysis shows that Opitz, although clearly oriented on the French Air, makes decisive translational changes: Opitz translates the courtly semantics of time of the Air into a typically Protestant-bourgeois vocabulary reflecting temporal acceleration and economization.
Human Capital Impacts of Income Inequality: An Extensive Empirical Analysis From The African Continent
2021-10-12

Abstract This paper evaluates the impacts of income inequality on life expectancy in the African countries. The empirical analysis has been performed on a panel dataset of 52 African nations covering the period of 1995-2018. For estimating the relationship, I have employed Two-Stage Least Squares (2SLS) technique and a Panel Error Correction Model (PECM). The long-run cointegrating relationship was estimated using a Panel Dynamic Ordinary Least Square (PDOLS) estimator. The outputs of both static and dynamic estimation models suggest that income inequality has negatively affected life expectancy at birth in the African continent overall. Though a positive short-run causal relationship was established, in the long-run, income inequality had deleterious effects. A series of steps had been followed to check the soundness of the result of the main empirical examination and it was confirmed that the results are robust.
Prognosis of patients with hepatocellular carcinoma treated with immunotherapy – development and validation of the CRAFITY score
2021-10-13

The immunotherapy-based regimen of atezolizumab plus bevacizumab represents the new standard of care in systemic first-line therapy of hepatocellular carcinoma (HCC). Biomarkers to predict treatment outcome are an unmet need in patients undergoing immunotherapy for HCC. We developed and externally validated a score that predicts outcome in patients with HCC undergoing immunotherapy with immune checkpoint blockers.