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Identification of the Molecular Mechanisms involved in the Biogenesis of Non-canonical Circular RNAs produced by the Marek’s Disease Virus
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A hollow core-shell TiO<sub>2</sub>/NiCo<sub>2</sub>S<sub>4</sub> Z-Scheme heterojunction photocatalyst for efficient hydrogen evolution
No full textConstructing heterojunctions have received significant attention in photocatalysis because of their efficient separation of photogenerated carriers and improving light utilization efficiency. Bimetallic sulfides (e.g. NiCo2S4) are applied in electrocatalysis and supercapacitors that can be coupled with TiO2 to form a heterojunction. Owing to the staggered energy band arrangement between TiO2 and NiCo2S4, the establishing of a Z-scheme heterojunction between them is expected to enhance the carrier separation efficiency and reduce the sulfide photo-corrosion. However, the application of NiCo2S4 in photocatalysis and studies on the mechanism of the TiO2/NiCo2S4 Z-scheme heterojunction have seldom been reported. In this work, we obtained a hollow core-shell TiO2/NiCo2S4 Z-scheme photocatalyst through a solvothermal method for photocatalytic hydrogen evolution (PHE). The PHE rate of the optimized TiO2/NiCo2S4-0.3 is 8.55 mmol g−1 h−1, approximately 34 times higher than pure TiO2, 94 times higher than pure NiCo2S4. The remarkable photocatalytic activity can be ascribed to the hollow structure and the in-situ constructed Z-scheme heterojunction. The photogenerated charge transfer mechanism is revealed by hydroxyl radical trapping experiments and electron paramagnetic resonance (EPR) characterization. The in-situ construction of the Z-scheme heterojunction not only enhances the efficiency of separating the photogenerated carriers but also reduces the photo-corrosion of NiCo2S4. This study proposes an effective strategy for the design of TiO2-based Z-scheme heterojunctions and the application of NiCo2S4 in photocatalysis.</p
Can ΔSCF and ROKS DFT-Based Methods Predict the Inversion of the Singlet-Triplet Gap in Organic Molecules?
No full textInverted singlet-triplet gap systems (INVEST) have emerged as an intriguing class of materials with potential applications as emitters in Organic Light Emitting Diodes (OLEDs). Indeed, this type of material exhibits a negative singlet-triplet energy gap (ΔEST), i.e., an inversion of the lowest singlet (S1) and triplet (T1) excited states, that goes against Hund’s rule. In this study, the ΔEST of a set of 15 INVEST molecules has been computed within the framework of Restricted Open-Shell Kohn-Sham (ROKS) and Delta Self-Consistent Field (ΔSCF) methods and the results were benchmarked against wavefunction-based calculations performed at the EOM-CCSD, NEVPT2, and SCS-CC2 levels. We find that ROKS always (and wrongly) predicts a positive ΔEST with global hybrid, meta-GGA, and long-range corrected functionals and that this is almost functional-independent. We also show that the only way to obtain an inverted gap was to resort to double hybrid functionals. In contrast, using the above-mentioned functionals, ΔSCF usually gives a negative ΔEST, although the results are largely functional-dependent. Overall, applying a ΔSCF method based on the PBE0 functional provides the lowest MSD and MAD with respect to the EOM-CCSD results. We further show that the singlet-triplet inversion is driven by different degrees of orbital relaxation in the singlet versus triplet state and that this is well captured by ΔSCF calculations. As a matter of fact, this orbital relaxation in ΔSCF somehow mimics the involvement of double and higher-order excitations in EOM-CCSD, which leads to a difference in spatial localization of the α and β spins, and thus introduces (local) spin polarization effects sourcing the negative ΔEST. However, care should be taken when using the ΔSCF method to screen materials with potential INVEST behavior in view of their limited quantitative correlation with reference EOM-CCSD results on the molecular data basis used here.</p
Water-borne cortisol levels show individuality and predict bold/shy behaviors in the self-fertilizing fish Kryptolebias marmoratus
No full textDifferences in personality traits can have important consequences for ecological and evolutionary processes because they can either provide fitness benefits (e.g., better access to food or reproductive success) or lower responsiveness to changes in the environment (i.e., lower behavioral flexibility). Since the last decade, there is a growing interest in studying the mechanisms that generate and maintain consistent individual differences in animal behavior such as inter-individual differences in endocrine traits. In fish, little is known about how repeatable, among-individual variance in endocrine traits such as cortisol levels may predict inter-individual variability in behavioral expression. Based on a common-garden experiment, we investigated whether cortisol could predict expression of behaviors associated with bold/shy personality in three naturally isogenic lineages of the self-fertilizing mangrove rivulus, Kryptolebias marmoratus. First, we explored both inter-individual and inter-lineage variability of water-borne cortisol levels over time. Cortisol levels were different between lineages: fish that originate from Emerson Point Preserve population (EPP) had significantly lower cortisol levels than individuals from the Dove Creek population. Moreover, while fish cortisol levels can vary over time, we observed repeatability in inter-individual variation within each lineage. We also obtain evidence for a slight but significant effect of interaction between cortisol levels and lineages on fish probability of exiting from a shelter and proportion of time before exiting from a shelter. Mangrove rivulus from the EPP lineage had lower probability of exiting from shelter and spent more time before exiting from shelter when they had low cortisol levels, compared to DC4 and DC11 individuals. Our study supports that cortisol levels have a genetic basis in the mangrove rivulus and suggests that water-borne cortisol levels predict behaviors associated with fish personality traits
Bone Turnover in Postmenopausal Women:Evaluating the Impact of Estetrol (E4) from a Randomized Placebo-Controlled Phase 3 Trial
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Manim-DFA:Visualising Data Flow Analysis and Abstract Interpretation Algorithms with Automated Video Generation
Get PDFIn this paper, we introduce Manim-DFA, an extension of the Manim library for generating video visualisations to teach data flow analysis and abstract interpretation. Despite the importance of data flow analysis in static program analysis, educational visualisation tools remain scarce. Manim-DFA addresses this gap by enabling educators to animate control flow graphs and lattice structures, illustrating their transformation during program analysis. Currently, the tool supports automated animation of the worklist algorithm, as well as lattice visu-alisation. Designed with established pedagogical principles, Manim-DFA promotes active learning, reduces cognitive load, and enhances conceptual understanding. Preliminary evaluations suggest that it effectively complements traditional resources and supports autonomous learning
The identification of blood-derived response eQTLs reveals complex effects of regulatory variants on inflammatory and infectious disease risk
Get PDFHundreds of risk loci for immune mediated inflammatory and infectious diseases have been identified by genome-wide association studies (GWAS). Yet, what causal variants and genes in risk loci underpin the observed associations remains poorly understood for most. The identification of colocalized cis-expression Quantitative Trait Loci (cis-eQTLs) is a promising way to identify candidate causative genes. The catalogue of cis-eQTLs of the immune system is likely incomplete as many cis-eQTLs may be context-specific. We built a large cohort of 406 healthy individuals and expanded the immune cis-regulome through their whole blood transcriptome obtained after stimulation with specific toll-like receptor (TLR) agonists and T-cell receptor (TCR) antagonist. We report three mechanisms that may explain why an eQTL could only be revealed after immune stimulation. More than half of the cis-eQTLs detected in this study would have been overlooked without specific immune stimulations. We then mined this new catalogue of response (r) eQTLs, with public GWAS summary statistics of three diseases through a colocalization approach: inflammatory bowel diseases, rheumatoid arthritis and COVID-19 disease. We identified reQTL-specific colocalizations for risk loci for which no matching eQTL were reported before, revealing interesting new candidate causal genes.</p
