Analyzing Atomic Interactions in Molecules as Learned by Neural Networks.

While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling such as stable molecular dynamics (MD). To go beyond accuracy, we use explainable artificial intelligence (XAI) techniques to develop a general analysis framework for atomic interactions and apply it to the SchNet and PaiNN neural network models. We compare these interactions with a set of fundamental chemical principles to understand how well the models have learned the underlying physicochemical concepts from the data.

Insights into Interlayer Dislocation Augmented Zinc-Ion Storage Kinetics in MoS Nanosheets for Rocking-Chair Zinc-Ion Batteries with Ultralong Cycle-Life.

Increasing attention to sustainability and cost-effectiveness in energy storage sector has catalyzed the rise of rechargeable Zinc-ion batteries (ZIBs). However, finding replacement for limited cycle-life Zn-anode is a major challenge. Molybdenum disulfide (MoS), an insertion-type 2D layered material, has shown promising characteristics as a ZIB anode.

Combining Photochemical Oxyfunctionalization and Enzymatic Catalysis for the Synthesis of Chiral Pyrrolidines and Azepanes.

Chiral heterocyclic alcohols and amines are frequently used building blocks in the synthesis of fine chemicals and pharmaceuticals. Herein, we report a one-pot photoenzymatic synthesis route for -Boc-3-amino/hydroxy-pyrrolidine and -Boc-4-amino/hydroxy-azepane with up to 90% conversions and >99% enantiomeric excess. The transformation combines a photochemical oxyfunctionalization favored for distal C-H positions with a stereoselective enzymatic transamination or carbonyl reduction step.

Screen-Printed PVDF Piezoelectric Pressure Transducer for Unsteadiness Study of Oblique Shock Wave Boundary Layer Interaction.

Shock wave boundary/layer interactions (SWBLIs) are critical in high-speed aerodynamic flows, particularly within supersonic regimes, where unsteady dynamics can induce structural fatigue and degrade vehicle performance. Conventional measurement techniques, such as pressure-sensitive paint (PSP), face limitations in frequency response, calibration complexity, and intrusive instrumentation. Similarly, MEMS-based sensors, like Kulite sensors, present challenges in terms of intrusiveness, cost, and integration complexity.

Reaction of Lactone-Containing Poly(benzofuran--arylacetic acid) with Diamines to Cross-Linked Products of Improved Thermal Conductivity.

The recently developed phenoplast-related polymer, poly(benzofuran--arylacetic acid), presents a versatile molecular structure containing lactone and carboxylic acid functionalities that offer significant flexibility in creating cured materials with tailored properties for diverse applications, wherein also the thermal conductivity is an important factor. This study analyses the possibility of forming amide moieties of poly(benzofuran--arylacetic acid) with diamines resulting in cross-linked products in order to control its thermal properties. The cross-linking process is achieved by utilizing three distinct diamines, 1,6-diaminohexane, -xylylenediamine, and 4,7,10-trioxa-1,13-tridecanediamine, each possessing different degrees of polarity, flexibility, and reactivity.

The helmeted hornbill casque is reinforced by a bundle of exceptionally thick, rod-like trabeculae.

Among hornbill birds, the critically endangered helmeted hornbill (Rhinoplax vigil) is notable for its casque (a bulbous beak protrusion) being filled with trabeculae and fronted by a very thick keratin layer. Casque function is debated but appears central to aerial jousting, where birds (typically males) collide casques at high speeds in a mid-flight display that is audible for more than 100 m. We characterized the structural relationship between the skull and casque anatomy using X-ray microtomography and quantitative trabecular network analysis to examine how the casque sustains extreme impact.

Serially quantifying TERT rearrangement breakpoints in circulating tumor DNA enables minimal residual disease monitoring in patients with neuroblastoma.

Telomerase is reactivated by genomic TERT rearrangements in ~30% of diagnosed high-risk neuroblastomas. Dismal patient prognosis results if the RAS/MAPK/ALK signaling transduction network also harbors mutations. We present a liquid biopsy-based monitoring strategy for this particularly vulnerable pediatric patient subgroup, for whom real-time molecular diagnostic tools are limited to date.

A multi-omics approach to unravel the interaction between heat and drought stress in the holobiont.

The impact of combined heat and drought stress was investigated in and compared to individual stresses to reveal additive effects and interactions. A combination of plant metabolomics and root and rhizosphere bacterial metabarcoding were used to unravel effects at the plant holobiont level. Hierarchical cluster analysis of metabolomics signatures pointed out two main clusters, one including heat and combined heat and drought, and the second cluster that included the control and drought treatments.

Configurational Field Analysis: a new approach to global field dynamics.

This paper advances the theory of Configurational Field Analysis (CFA) as a reconfiguration of Pierre Bourdieu's field theory, aiming to address the limitations of Global Field Theory in analyzing the complexities of global and transnational phenomena. While the concept of the Global Field extended Bourdieu's ideas to transnational and global arenas, it has been critiqued for its structural determinism, Eurocentrism, and its inability to fully capture the fluid, indeterminate, and contingent nature of global social dynamics. In response, this paper introduces social configurations as dynamic, relational constructs that emerge from specific historical and contextual conditions, rather than as fixed and universal structures.

Romantic Relationships Matter More to Men than to Women.

Women are often viewed as more romantic than men, and romantic relationships are assumed to be more central to the lives of women than to those of men. Despite the prevalence of these beliefs, some recent research paints a different picture. Using principles and insights based on the interdisciplinary literature on mixed-gender relationships, we advance a set of four propositions relevant to differences between men and women and their romantic relationships.

Early Improvements With Atogepant for the Preventive Treatment of Migraine: Results From 3 Randomized Phase 3 Trials.

Background And Objectives: Three phase 3 trials demonstrated the efficacy and safety of atogepant in episodic migraine (EM) and chronic migraine (CM) across 12-week treatment periods. This analysis evaluates improvements in efficacy and functional outcomes in the first 4 weeks of treatment with the oral calcitonin gene-related peptide receptor antagonist, atogepant, for the preventive treatment of migraine.

Methods: ADVANCE, ELEVATE, and PROGRESS were phase 3, multicenter, randomized, double-blind, placebo-controlled 12-week trials.

Vanadium single-atoms coordinated artificial peroxidases as biocatalyst-linked immunosorbent assay for highly-sensitive carcinoembryonic antigen immunoassay.

In medical and biomedical fields, enzyme-mimetic nanomaterials have garnered significant interest as efficacious signal enhancers for biocatalyst-linked immunosorbent assays (BLISA). Despite the burgeoning enthusiasm, engineering artificial biocatalysts that exhibit both exceptional catalytic proficiency and pronounced colorimetric signal output remains a formidable challenge. Inspired by the heme structures and biocatalytic activities of horseradish peroxidase, we introduce the synthesis of vanadium single-atoms (SAV) coordinated artificial peroxidases as BLISA for highly sensitive and selective carcinoembryonic antigen (CEA) immunoassay.

The older, the better: a comprehensive survey of soil organic carbon under commercial oil palm plantations.

Soil conditions of croplands are a frequent topic of scientific research. In contrast, less is known about large-scale commercial plantations of perennial crops such as oil palm. Oil palm is a globally important tropical commodity crop which contributes to both food and energy security due to its exceptional productivity.

Investigation of Ti nanostructures laboratory scanning-free GEXRF.

The ability to characterize periodic nanostructures in the laboratory gains more attention as nanotechnology is widely utilized in a variety of application fields. Scanning-free grazing-emission X-ray fluorescence spectroscopy (GEXRF) is a promising candidate to allow non-destructive, element-sensitive characterization of sample structures down to the nanometer range for process engineering. Adopting a complementary metal-oxide semiconductor (CMOS) detector to work energy-dispersively single-photon detection, the whole range of emission angles of interest can be recorded at once.

Trends of mapping knowledge structure and themes of cancer sonodynamic therapy: a text-mining study.

Background: Sonodynamic therapy (SDT) is a non-invasive cancer treatment technique stemming from photodynamic therapy (PDT) and has garnered escalated interest among researchers in recent years. Numerous aspects of cancer SDT remain contentious, and the global research trajectory within this domain remains insufficiently explored. This study seeks to delineate the comprehensive knowledge framework, developmental trends, and pivotal research focal points concerning cancer SDT.

Species-specific responses of canopy greenness to the extreme droughts of 2018 and 2022 for four abundant tree species in Germany.

Germany experienced extreme drought periods in 2018 and 2022, which significantly affected forests. These drought periods were natural experiments, providing valuable insights into how different tree species respond to drought. The quantification of species-specific drought responses may help to identify the most climate-change-resilient tree species, thereby informing effective forest regeneration strategies.

Trajectories of episodic memory in midlife: Historical change from a cross-country perspective.

According to the Flynn effect, performance on cognitive ability tests has improved over the past decades. However, we know very little about whether such historical improvements generalize to middle-aged adults (aged 45-65) and differ across nations. We used harmonized data on episodic memory from nationally representative longitudinal panel surveys across a total of 16 countries (United States, Mexico, China, England, and countries in Continental, Mediterranean, and Nordic Europe).

Discrete state model of a self-aggregating colloidal system with directional interactions.

The construction of coarse-grained descriptions of a system's kinetics is well established in biophysics. One prominent example is Markov state models in protein folding dynamics. In this paper, we develop a coarse-grained, discrete state model of a self-aggregating colloidal particle system inspired by the concepts of Markov state modeling.

CT-Defined Pectoralis Muscle Density Predicts 30-Day Mortality in Hospitalized Patients with COVID-19: A Nationwide Multicenter Study.

Rationale And Objectives: The prognostic role of computed tomography (CT)-defined skeletal muscle features in COVID-19 is still under investigation. The aim of the present study was to evaluate the prognostic role of CT-defined skeletal muscle area and density in patients with COVID-19 in a multicenter setting.

Materials And Methods: This retrospective study is a part of the German multicenter project RACOON (Radiological Cooperative Network of the COVID-19 pandemic).

Motor styles in action: Developing a computational framework for operationalization of motor distances.

Aside from some common movement regularities, significant inter-individual and inter-trial variation within the same individual exists in motor system output. However, there is still a lack of a robust and widely adopted solution for quantifying the degree of similarity between movements. We therefore developed an innovative approach based on the Procrustes transformation to compute 'motor distance' between pairs of kinematic data.

Inappropriate grouping of various kinematic alignment techniques and inconsistent reporting of adverse events invalidate comparison across studies: An umbrella review of meta-analyses.

Purpose: This umbrella review aimed to identify, synthesise and critically appraise the findings of meta-analyses that compare adverse events-rates of complications, reoperations and revisions-following total knee arthroplasty (TKA) using unrestricted kinematic alignment versus mechanical alignment.

Methods: Using the Preferred Reporting Items for Systematic Reviews and Meta-Analyses criteria, two authors independently screened articles based on inclusion and exclusion criteria, and assessed the methodological quality based on the 16 domains of A MeaSurement Tool to Assess systematic Reviews (AMSTAR-2). Effect sizes of difference in rates of complications were tabulated for each meta-analysis.

Gold nanoclusters AuAcCys normalize intracellular ROS without increasing cytoplasmic alarmin acHMGB1 abundance in human microglia and neurons.

This study focuses on the modulatory effects of gold nanoclusters with 25 gold atoms and 18 acetyl cysteines (AuAcCys) in human microglia, human iPSC-derived neurons and SH-SY5Y differentiated human neuronal cells. The combination of chemical, biological, and computational methods shows the well-retained viability of these human cells treated with AuAcCys, interactions between AuAcCys and transcription factor TFEB (computational approach), interactions between TFEB and HMGB1 (proximity ligation assay and molecular modeling using AlphaFold), modulation of the abundance and location of acHMGB1 by AuAcCys (immunocytochemistry), and the reduction of ROS in cells treated with AuAcCys (CellROX live imaging). These novel findings in human neural cells, particularly neurons, encourage further studies in experimental animal models of neurological disorders and/or human organoids to exploit the unique structural and photophysical properties of gold nanoclusters and to better understand their ability to modulate molecular mechanisms in human cells.