Harnessing Explainable AI to Explore Structure-Activity Relationships in Artificial Olfaction.

Chemical sensor arrays mimic the mammalian olfactory system to achieve artificial olfaction, and receptor materials resembling olfactory receptors are being actively developed. To realize practical artificial olfaction, it is essential to provide guidelines for developing effective receptor materials based on the structure-activity relationship. In this study, we demonstrated the visualization of the relationship between sensing signal features and odorant molecular features using an explainable AI (XAI) technique.

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.

Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect utilization of computational power make FN-DMC ideally positioned to leverage new advances in computing to address increasingly complex scientific problems. Even though the method is widely used as a computational gold standard, reproducibility across the numerous FN-DMC code implementations has yet to be demonstrated.

Small nucleolar RNA SNORD13H suppresses tumor progression via FBL-dependent 2'-O-methylation in hepatocellular carcinoma.

Introduction: Small nucleolar RNA (snoRNA) mediates RNA modifications, including 2'-O-methylation (Nm) and pseudouridine (Ψ), which has been proven to impact tumor progression. However, the role of snoRNA in the epigenetics of tumors remains poorly understood due to the lack of sufficiently effective experimental methods to identify snoRNA targets. Here, we identified SNORD13H, a C/D box snoRNA, as being downregulated in hepatocellular carcinoma (HCC), and its low expression was associated with HCC development.

Origin of two-dimensional MXene/ferromagnetic interface evaluated by angle-dependent hard X-ray photoemission spectroscopy.

Emergent ferromagnetism on the surface of two-dimensional (2D) MXene is investigated by X-ray magnetic circular dichroism (XMCD) and angle-dependent hard X-ray photoemission spectroscopy (HAXPES). Focusing on CrN as one of the 2D-MXenes, high quality bilayers of CrN/Co and CrN/Pt are prepared by a magnetron sputtering technique. XMCD reveals the induced magnetic moment of Cr in the CrN/Co interface, while it is not observed in the CrN/Pt interface at room temperature.

Modeling-Making-Modulating High-Entropy Alloy with Activated Water-Dissociation Centers for Superior Electrocatalysis.

High-entropy alloys (HEAs) have recently emerged as promising electrocatalysts for complex reactions owing to their tunable electronic structures and diverse, unique binding sites. However, their vast compositional space, in terms of both elemental variety and atomic ratios, presents a major challenge to the rational design of high-performance catalysts, as experimental efforts are often hindered by ambiguous element selection and inefficient trial-and-error methods. In this work, a bottom-up research strategy using machine learning-assisted first-principles calculations was applied to accelerate the design of quinary HEAs toward efficient multielectron transfer reactions.

Chemical knockdown of Keap1 and homoPROTAC-ing allergic rhinitis.

Allergic rhinitis (AR), a globally prevalent immune-mediated inflammatory condition, is still an incurable disease. In the present study, we have validated the impact of the Kelch-like ECH associated protein 1 (Keap1)-related oxidative stress and inflammatory response in clinical AR patient peripheral blood and nasal swab samples, emphasizing the biological relevance of Keap1 and AR. Targeting Keap1 -nuclear factor erythroid 2-related factor 2 (Nrf2) related anti-oxidative stress may be effective for AR intervention.

A Sr-Ga Oxy-Hydroxide with High Thermal Stability: Unraveling Its Characteristic Hydrogen-Bond Network.

Oxy-hydroxides represent potential proton carriers for solid acid catalysts and proton conductors owing to their hydroxide-rich compositions. However, their applications in high-temperature environments are limited due to thermal instability associated with dehydration at moderate to high temperatures. Therefore, the development of oxy-hydroxides with enhanced thermal stability is of critical importance.

Glass-forming ability of LaO-NbO evaluated via thermophysical properties under microgravity.

The LaO-NbO binary system is a unique glass-forming system without conventional network former oxides, exhibiting two distinct glass-forming regions: LaO-rich and NbO-rich compositions. To evaluate its glass-forming ability, the temperature dependence of density, viscosity, and surface tension was measured using the electrostatic levitation furnace aboard the International Space Station (ISS-ELF). Melt density showed linear temperature dependence, and thermal expansion coefficients at 2000 K varied from 2.

Caged-hypocrellin mediated antimicrobial photodynamic therapy as a dual-action strategy for fungal clearance and immune response regulation in drug-resistant Candida auris wound infections.

Background: Multidrug-resistant Candida auris is designated by the World Health Organization as a critical priority pathogen. Its bloodstream infections have ∼40% mortality and predominant cutaneous origin, necessitating early local control. With limited treatment options, new antifungal strategies are urgently needed.

HerTACs Enable Tumor-Selective Lysosomal Degradation of Membrane and Extracellular Proteins via HER2 Trafficking.

Targeting extracellular and membrane proteins for degradation remains a frontier challenge in the field of targeted protein degradation (TPD), largely due to the intracellular confinement of existing proteolysis systems and reliance on bulky biologics. Here, we develop a novel TPD platform, human epidermal growth factor receptor 2 (HER2)-targeted lysosome-tethering chimeras (HerTACs), which co-opts the tumor overexpressed, endocytic, and lysosomal trafficking capability of HER2. Starting from the HER2-binding peptide LTVSPWY, we engineered the first-generation HerTAC (LP), a conjugate of the HER2-binding peptide and a PD-L1 ligand, to degrade programmed death ligand 1 (PD-L1) in HER2-positive cells.

GPepT: A Foundation Language Model for Peptidomimetics Incorporating Noncanonical Amino Acids.

Language models have been increasingly popular in therapeutic peptide generation, but molecular diversity remains limited due to reliance on the 20 canonical amino acids. We propose a language model that generates peptidomimetics incorporating noncanonical elements like noncanonical amino acids and terminal modifications. To accomplish this, we created a vocabulary of over 17,000 noncanonical elements by extracting them from chemical formulas stored in the ChEMBL database.

Spin States of Trioxotriangulene Controlled by Si-O Bond Formation and Dissociation on AuSi Surfaces.

The radical molecules have attracted significant attention from researchers because their electronic and spin properties can be controlled via the structure and heteroatoms. With the advancements in on-surface synthesis, it has become possible to conduct spin engineering at the single-molecule level. Here, we investigate the controllable polarized and electronic states of 4,8,12-trioxotriangulene adsorbed on AuSi/Au(111) surfaces with a combination of scanning tunneling microscopy (STM) operated at 4.

Mixed Lineage Kinase Domain-Like Protein (MLKL): From Mechanisms to Therapeutic Opportunities.

Lytic forms of regulated cell death (RCD) rely on the activation and recruitment of executioner proteins. The mixed lineage kinase domain-like protein (MLKL) acts as the executioner in the necroptosis pathway, transitioning from an inactive to active state through phosphorylation, oligomerization, membrane recruitment, and membrane insertion, ultimately forming membrane hotpots. These mechanisms involve protein-protein interactions between receptor-interacting protein kinase 3 (RIPK3) and MLKL, MLKL phosphorylation, protein-protein interactions between MLKL and MLKL, and MLKL-lipid interactions.

Molecule Graph Networks with Many-Body Equivariant Interactions.

Message passing neural networks have demonstrated significant efficacy in predicting molecular interactions. Introducing equivariant vectorial representations augments expressivity by capturing geometric data symmetries, thereby improving model accuracy. However, two-body bond vectors in opposition may cancel each other out during message passing, leading to the loss of directional information on their shared node.

A Rutile-Based Homologous Series Na(PtO) Discovered by Computationally Assisted High-Pressure Synthesis.

Layered transition metal oxides typified by the Ruddlesden-Popper phase have been extensively studied for their applications in high-temperature superconductivity, catalysis, and battery technologies. Despite the remarkable structural diversity and catalytic functionality of platinum oxides, the exploration of layered polymorphs has remained significantly constrained, mainly due to the high inertness of platinum. Here, we discover a new homologous series of layered ternary oxides, Na(PtO), by a combination of highly oxidizing high-pressure methods and density functional theory (DFT) calculations.

Unveiling Twist Domains in Monolayer MoS through 4D-STEM and Unsupervised Machine Learning.

Dichalcogenides, such as molybdenum disulfide (MoS), are being studied extensively due to their 2D feature and various material properties. Although crystal structures are critical for applications, conventional atomic structure analyses have a limited field of view. In this study, the crystal domains of monolayer MoS synthesized by metal-organic chemical vapor deposition (MOCVD) are analyzed using 4D scanning transmission electron microscopy (STEM) and unsupervised machine learning.

Exploring partially reduced CeO (111) surface at the atomic scale using scanning probe microscopy.

Cerium dioxide (CeO ) is extensively studied due to its exceptional redox properties, which are closely related to oxygen vacancy formation and the associated charging of cerium atoms from Ce to Ce . These charged species play an important role in promoting active sites in CeO -based catalysts. The existence of Ce atoms is typically characterized by means of surface spectroscopic techniques, because the direct atomic-scale observation and discrimination of Ce ions from Ce atoms remains challenging.

Targeting xanthine oxidoreductase reverses resistance to EGFR tyrosine kinase inhibitors in intrahepatic cholangiocarcinoma.

Background & Aims: Despite the overexpression and aberrant activation of epidermal growth factor receptor (EGFR) in intrahepatic cholangiocarcinoma (iCCA), the disease remains refractory to EGFR tyrosine kinase inhibitors (TKIs). Multiple clinical trials involving EGFR-targeting agents have been conducted; however, none have demonstrated clinically significant efficacy. The aim of this study was to elucidate the mechanisms underlying EGFR TKI resistance in iCCA.

Histological evaluation of osteogenesis using stem cells from human exfoliated deciduous teeth seeded in polymethylmethacrylate-hydroxyapatite scaffold.

Objectives: Alveolar bone defect is a challenge in dentistry. Stem cells from human exfoliated deciduous teeth (SHED) seeded in polymethylmethacrylate (PMMA)/hydroxyapatite (HA) have been proposed as a bone defect biomaterial to facilitate bone regeneration. However, the potential of using a new biomaterial scaffold for osteogenesis needs to be tested in vivo before clinical use.

Programmed Assembly of IrAu Nanoclusters into Dimers and Trimers: Electron Microscopy Observation and Spectroscopic Characterization.

Ligand-protected gold nanoclusters have attracted attention as building blocks for functional materials. In this study, we have demonstrated the programmed assembly of the icosahedral Ir@Au nanoclusters into a dimer, a linear trimer, linear oligomers, or a triangular trimer via the reaction between IrAu with predefined binding sites and bi- or tridentate isocyanide linkers. The formation of the intended structures was confirmed by high-angle annular dark-field scanning transmission electron microscopy using a newly developed sampling protocol.

Design, Synthesis, and Study of Protective Activity Against Stroke for Novel Water-Soluble Aldehyde Dehydrogenase 2 Activators.

Stroke poses a serious threat to human health, while there are very few drugs that can directly alleviate ischemia/reperfusion injury and improve the prognosis. Studies have shown that small-molecule activators of aldehyde dehydrogenase 2 (ALDH2) have the potential to become novel therapeutic drugs for ischemic stroke. In this study, through the systematic structural optimization of novel -benzylaniline-based ALDH2 activators obtained from our previous virtual screening, ALDH2 activators with improved water solubility and activity were obtained.

Surface-Exposed Pd Nanocluster Confined within a Ring-Shaped Polyoxometalate for Selective Hydrogenation.

Developing efficient catalysts for selective hydrogenation of molecules bearing multiple reducible functional groups remains a major challenge. Palladium (Pd) nanoclusters are promising candidates owing to their strong H activation ability, broad substrate compatibility, and unique surface properties. However, the controlled synthesis of small Pd nanoclusters with accessible, coordinatively unsaturated active sites remains difficult as they are prone to aggregation.

Room-temperature FeSi-doped CuSe thermoelectric films with enhanced figure of merit.

Thermoelectric (TE) materials offer a promising pathway toward achieving carbon neutrality by converting waste heat into electricity. The enhancement of their figure-of-merit (zT) depends on optimizing the composition of materials and nanostructures, reducing the thermal conductivity, and increasing the power factor. CuSe, a superionic material, achieves a zT of 0.

Tetracene Inclusion in Boron Nitride Nanotubes for Photoluminescence Property Modulation Based on Aggregated State Control in Their Nanocavity.

Boron nitride nanotubes (BNNTs) are used for the self-assembly of tetracene (Tc) molecules without chemical modification in their one-dimensional nanocavities. The Tc aggregated state can be changed depending on the encapsulated Tc amount that is controlled by the sublimation conditions of Tc molecules for the complexation (Tc@BNNTs). As a result, the photophysical processes, including singlet fission in the Tc assemblies, are varied, which enables the emission mode switching of the aggregation-based fluorescence and the excimer emission for Tc@BNNTs.