Browse Articles

Computational investigation of metal doped coronene for acetophenone adsorption and sensing in wastewater treatment

Abstract Acetophenone (ACT) is a persistent organic pollutant in industrial wastewaters that poses serious risks to human health and the environment. In this study, we evaluated pristine coronene (CRO) and its aluminum- and zinc-doped forms (Al-CRO and Zn-CRO) as adsorbents and potential colorimetric/electrochemical sensing platforms for ACT using B97D/6-31G(d), B97D/LANL2DZ, and ωB97XD/6-31G(d). Statistical comparisons based on mean absolute deviation, root mean square deviation, and Pearson correlation coefficient confirmed the consistency of the main qualitative results at computational levels. Adsorption energy, electronic properties, optical response, and interaction mechanisms were examined using density functional theory (DFT), time-dependent DFT (TD-DFT), quantum theory of atoms in molecules (QTAIM), and NBO, NCI, and ELF/LOL analyses. QTAIM, NCI/RDG, and ELF/LOL analyses consistently identified weak physisorption in CRO@ACT, predominantly noncovalent adsorption with a localized Zn-O contribution in Zn-CRO@ACT, and a strong polarized coordination-type interaction in Al-CRO@ACT. Al-CRO exhibits strong charge-transfer-assisted, coordination-type adsorption, with Eads values from − 47.52 to -48.73 kcal.mol − 1 , accompanied by a reduced HOMO-LUMO gap and a predicted shift in the absorption maximum from 391 to 596 nm upon ACT binding. These results identify Al-CRO as a candidate for strong ACT adsorption/removal and for disposable adsorption-coupled colorimetric/electrochemical sensing due to its extremely long recovery time. Also, according to the theoretical results, Zn-CRO with Eads values from − 10.64 to -12.40 kcal.mol − 1 and faster desorption than Al-CRO (which may facilitate regeneration), along with a shift in the absorption wavelength from 346 to 410 (in the presence of ACT), is a candidate for experimental evaluation in the future.

ACSS2-KAT5 complex-driven histone crotonylation orchestrates a pro-inflammatory program to promote the transition from MASLD to MASH

Comparative investigation on dry sliding wear behaviour of L-PBF printed tool steel for stamping dies

DICER1-related tumour predisposition mutations increase 3p-miRNA function and HERVH activity

Abstract The DICER1 gene is mutated in cancer, including in DICER1 -related tumour predisposition. Cancer-associated hotspot mutations have been reported in both catalytic domains of DICER and are predicted to disrupt miRNA biogenesis. To understand how these hotspot mutations contribute to cancer development, we generate cell lines harbouring single amino acid substitutions within the catalytic RNase IIIa (S1344L) or RNase IIIb (D1709N) domains of the endogenous DICER1 gene. Here we show that both mutations result in a widespread loss of 5p miRNAs, and an increase in 3p passenger strands loading into AGO2. The shared similarities between both mutants can be attributed to the structural proximity of the S1344 residue to the RNase IIIb catalytic centre. Functionally, we find that changes in the repertoire of miRNAs loaded into AGO2 result in altered gene expression, impacting critical pathways for cancer development. Additionally, our results indicate that inactivating the processing activity of DICER does not result in genomic instability. Instead, mutations cause upregulation of transposable elements, including the human endogenous retrovirus H through miRNA-independent mechanisms. This suggests that both canonical and non-canonical DICER functions are important to understand DICER1 -related tumour predisposition.

Neutrino mass predictions with metaheuristic optimization under $$A_4$$ modular symmetry

Core–sheath coupling controls flagellar curvature and motility in Leptospira

Abstract Spirochaete pathogens are among the most invasive bacteria known, causing syphilis, Lyme disease, and leptospirosis. Their tissue penetration depends on periplasmic flagellar filaments that, unlike other bacterial flagella, are encased in a spirochaete-specific multi-protein sheath and deform the cell body into motile waves. How these filaments achieve the mechanical properties needed for invasive motility has remained unclear. Here we determine complete atomic structures of the Leptospira endoflagellar filament, revealing an elaborate sheath of 9 to 12 distinct asymmetrically arranged proteins. We show that the flagellin variant forming the filament core determines sheath composition, producing curvatures ranging from ~3.5 µm −1 to ~5.6 µm −1 . The lower-curvature architecture, employed by pathogenic Leptospira interrogans , proves essential for motility in viscous environments and during infection. Thus, Leptospira achieves environment-specific motility through modular core–sheath coupling, linking atomic-scale structural plasticity to large-scale changes in swimming behaviour. Conservation of key sheath components suggests this mechanism may extend across spirochaetes.

Deep learning-based adaptive recommendation algorithm for personalized music teaching

Anchoring mechanism-inspired discovery of a bacterial P450 gene conferring resistance to auxin herbicides

Sulfonic acid-functionalized chitosan-Fe3O4/covalent triazine framework as an efficient and reusable magnetic nano-catalyst for fructose conversion into 5-hydroxymethylfurfural

Three-dimensional distribution of amino groups improves perovskite crystallization and defect passivation in high-performance photovoltaics

Abstract Incorporating organic molecules with diverse functional groups to improve film quality has emerged as a crucial strategy for realizing high-performance perovskite solar cells (PSCs). Nevertheless, the role of spatial distribution of those functional groups in governing passivation efficacy and perovskite crystallization remains insufficiently investigated. Here, we introduce three amino-containing molecules, bis(4-aminophenyl)methane (2APM), tris(4-aminophenyl)methane (3APM) and tetrakis(4-aminophenyl)methane (4APM), featuring distinct spatial distributions of amino groups, into the perovskite precursor solution as in-situ regulators. Among them, 4APM exhibits the strongest interactions with PbI 2 and formamidinium iodide (FAI) by virtue of its three-dimensional (3D) distribution of amino groups, most effectively suppressing undercoordinated Pb 2+ defects and enhancing perovskite film crystallinity. As a result, PSCs incorporating 4APM achieve a stabilized power conversion efficiency (PCE) of 26.26%, while retaining over 95% of their initial efficiency after 1000 h of continuous operation at maximum power point under 1-sun illumination in a N 2 atmosphere at 65 °C. Furthermore, 4APM-based perovskite solar modules (PSMs) with an active area of 14.0 cm 2 deliver a PCE of 23.16%. Our findings underscore the critical role of functional group’s spatial distribution in the rational design of molecular passivators for perovskite photovoltaics.

Greenness challenge: a game based learning approach for sustainable analytical chemistry education

Trdn-as directs m6A-dependent transcriptional termination for accurate triadin isoform switching, preventing aberrant dyads and cardiomyopathy

Abstract Heart failure is a leading cause of mortality, and impaired cardiac excitation-contraction coupling represents a potentially fatal trigger for myocardial dysfunction. Long non-coding RNAs (lncRNAs) can contribute to cardiomyopathy, but comprehensive mechanistic insights remain elusive. We demonstrate that reduction of the lncRNA TRDN-AS in human cardiomyopathy or abrogating it in human iPSC-derived cardiomyocytes and mice causes a switch of cardiac TRDN/TRISK32 to skeletal muscle TRDN/TRISK95. Transcription of Trdn-as in cis is essential for stalling RNA Pol II at the 3’ end of the cardiac Trdn transcript, promoting the formation of the cardiac TRDN/TRISK32 isoform. The m6A-methyltransferase METTL3 is crucial for RNA Pol II stalling, enforcing transcriptional termination and proximal polyadenylation of the Trdn transcript. Here, we establish that the switch of TRDN isoforms results in a significantly altered interactome of the cardiac calcium release complex, aberrant calcium handling, altered dyad structure, QT prolongation, and dilated cardiomyopathy in mice and humans.

Association of trajectories and cumulative exposure of modified cardiometabolic index with cardiovascular disease in middle and older adults

Hyperloss from coherent spatial-mode mixing in quantum-correlated networks

Abstract Quantum-correlated networks distribute quantum resources such as squeezed and entangled states. They are central to modern quantum technology, including photonic quantum computing, quantum communications, biological sensing and gravitational-wave detection. Even for squeezed light — the most robust quantum-correlated resource — loss-induced decoherence remains the dominant obstacle to strong quantum advantage. A common design assumption is that spatial-mode mismatch acts as an incoherent loss. Coherent spatial-mode mixing with higher-order modes, however, can produce an apparent loss exceeding the full initial squeezing, a regime we term hyperloss. Here, we show experimentally that a minimal two-node network exhibits hyperloss, with 8 per cent mode mismatch converting 5.8 decibels of observable squeezing into an effectively thermal state, and that the lost correlations can be recovered by tuning differential spatial-mode phases, establishing hyperloss as a practical design constraint for future quantum technologies.

Automated conceptual earned value management

Continuous processing of sustainable mixed-matrix carbon hollow fiber precursors for ethylene/ethane separation membranes

NLRP3 participates in IL-17 A-induced epithelial-mesenchymal transition in human nasal epithelial cells of chronic rhinosinusitis with nasal polyps

Deployable 3D architectures from wafer-fabricated precursors

Abstract We demonstrate that standard wafer fabrication can produce free-standing, mechanically stable, doubly-curved 3D structures with prescribed Gaussian curvature — a capability not previously achieved through semiconductor manufacturing. The stability of the deployed structures is realized through the bistable nature of their constituent auxetic unit cells. To impose prescribed Gaussian curvatures through deployment, we conformally flatten the target 3D mesh onto the 2D plane and locally tune the microstructure of each unit cell such that its second stable equilibrium occurs at the required isotropic expansion. The resulting precursor features a spatially heterogeneous tessellation. This generative method is validated on a spherical cap deployed from a flat disk through indentation, with deployment accuracy and structural stability confirmed numerically and experimentally. The method is further applied to a range of complex 3D shapes with both positive and negative curvatures. As a functional demonstration, paraboloidal reflectors with tunable focal lengths are fabricated and deployed, with reflected patterns agreeing with geometric optics predictions. This work establishes a route from flexible electronics towards deployable electronics, broadening the spectrum of realizable 3D semiconductor devices.

Life cycle assessment of renewable hydrogen and bioenergy pathways transitioning from conventional to sustainable power generation

Sharp structural variability of the Gorda slab imaged by a fiber array

Abstract Structural variability at the subduction interface imposes stress and strength heterogeneity that affects the behavior of megathrust earthquakes. Characterizing this variability can be challenging because the slab interface is often deep and seismically quiet. Seismic wavefields from intraslab earthquakes can contain high-frequency phase conversions from the megathrust fault that are delayed and distorted by interface topography and velocity heterogeneity. Distributed acoustic sensing (DAS) allows for long-term deployments of dense seismic arrays that can yield many observations of these converted phases at high spatial resolution over large areas. Here, we develop a technique to identify and enhance slab-converted phases in DAS data, and we pick the differential arrival times and relative polarities between the direct and converted phases at short wavelength along the fiber optic cable. We apply this framework to earthquake wavefields measured by a DAS array at the southern end of the Cascadia Subduction Zone, above the locked zone, which suggests kilometer-scale interface roughness and variations in crustal thickness and absolute depth of the Gorda slab. Converted phase wavefields also suggest sharp variability in the presence and position of fluids in the slab and forearc crust.