Browse Articles

Machine Learning Accelerates Crystallization for Structure Determination

ABSTRACT Single‐crystal X‐ray diffraction (SCXRD) is a powerful tool for structural elucidation, but requires high‐quality crystals that are often difficult to obtain. The crystalline mate strategy helps overcome this limitation by facilitating the co‐crystallization of volatile or complex molecules, with few restrictions on size or purity. However, defining its scope of applicability remains challenging, until now requiring experimental trial‐and‐error screening. Here, we demonstrate a machine learning (ML)‐accelerated workflow that rapidly identifies suitable candidates for co‐crystallization. Through feature engineering and workflow optimization, we trained the MCC model, achieving over 95% prediction accuracy. Experimental validation confirmed 114 successful co‐crystals among 120 predicted compounds. The wide structural and functional diversity exhibited highlights the robustness and broad applicability of our strategy, enabling efficient discovery of new structures by SCXRD under standard laboratory conditions.

Pelvic floor disorders and body image concerns as determinants of sexual desire during pregnancy

Role of HIV-1 in IL-8 response of human stellate cells to gram-positive microbial products

Correction: Human adipose stem cell-derived exosomes modulate the transcriptome of d-galactose-induced neuronal cells

Sequence‐Encoded Frustration Directs the Formation of Abridged G‐Quadruplex Architectures

ABSTRACT Frustration—competing interactions that cannot be simultaneously optimized—shapes energy landscapes in proteins and soft matter, but has rarely been exploited as a programmable design principle in nucleic acids. Here we demonstrate that sequence‐encoded frustration programmes DNA G‐quadruplex folding, yielding stable “abridged” architectures with fewer guanine tetrads than the sequence would nominally permit. Using an integrated structural, spectroscopic, thermodynamic, and computational approach, we map a frustration‐biased folding landscape featuring a thermodynamically stabilized G‐triplex intermediate, whose identity we assign via TD‐DFT computed electronic circular dichroism spectra, and resolve the dominant unfolding pathway at atomic resolution. These results demonstrate programmable frustration as a predictive design principle for controlling nucleic acid topology and dynamics, offering new strategies for engineering functional DNA‐based systems and for interpreting genomic G‐quadruplex plasticity.

Knowledge, attitude, and practice regarding acupuncture among patients with knee osteoarthritis: a path analysis

Mucosal-associated invariant T (MAIT) cells are reduced and dysfunctional in acute melioidosis

Abstract Burkholderia pseudomallei (BP), the causative agent of melioidosis, is a major cause of sepsis in Southeast Asia, especially in people with diabetes mellitus (DM). The role of Mucosal-associated invariant T (MAIT) cells; innate-like T cells important for antibacterial immunity; in melioidosis is unknown. We measured MAIT cell activation by BP in vitro using co-culture assays with THP-1 cells, and evaluated MAIT cell frequency, activation, and function ex vivo in an observational cohort (n = 120) of melioidosis patients and endemic controls with and without DM in Thailand. We show that BP induces IFN-γ secretion by MAIT cells in a cytokine dependent manner. In acute melioidosis, circulating MAIT cells, particularly the double-negative (DN) subset, were significantly reduced, and highly activated but dysfunctional, with reduced IFN-γ responses to BP and E. coli which were restored upon recovery. Among acute patients, non-survivors showed lower granzyme B and IFN-γ expression. Acute melioidosis patients with DM co-morbidity exhibited reduced DN MAIT cell frequency and responses to E. coli compared to non-DM patients. Overall, the frequency and function of MAIT cells is impaired during acute melioidosis, especially in patients with DM, indicating a key role for these cells in antibacterial defence and disease susceptibility.

Thermally Controlled Chiral Supramolecular Polymorphism in Water

ABSTRACT Biological assemblies such as proteins adapt their helical morphology and function in response to external stimuli, yet controlled polymorphic transitions in synthetic chiral supramolecular analogues remain poorly understood. Herein, we demonstrate a strategy to achieve controlled chiral supramolecular polymorphism in water by coupling molecular design with external stimuli. An unsymmetrical oligo(phenyleneethynylene) derivative 1 bearing a pyridine unit, a hydrogen‐bonding amide group, and chiral hydrophilic side chains self‐assembles into three distinct chiral supramolecular polymorphs in water that are stable at different temperature regimes. At room temperature (RT), 1 self‐assembles into short cylinders ( AggI ), which undergo a polymorphic transition to transient double helical fibers upon heating around the LCST ( AggII , ≈ 325 K) and ultimately to irregular planar aggregates ( AggIII ) above the LCST. Remarkably, the polymorphic transitions are linked to the temperature‐dependent conformation and degree of dehydration of the glycol chains. Although AggII exists only within a narrow temperature window in pristine water, it can be stabilized and isolated at RT through chemical stimuli such as co‐solvents or metal salts that modulate the LCST. Our results establish LCST‐coupled chirality as a powerful strategy to regulate thermoresponsive supramolecular polymorphism and offer potential strategies for the design of adaptive materials.

Determining rock damage strength with acoustic emission monitoring technique in terms of hurst exponent

Stabilizing High‐Activity FeN ₅ Sites via an Adaptive N‐linked Carbon Bilayer for Stable Fuel Cells

ABSTRACT The practical application of Fe‐N‐C catalysts in proton exchange membrane fuel cells is fundamentally constrained by the inherent activity‐stability trade‐off. Here, we propose a “repair‐and‐upgrade” engineering strategy that not only repairs pyrolysis‐induced defects through carbon and nitrogen supplementation but also evolves conventional FeN 4 moieties into stabilized FeN 5 configurations via an in situ constructed carbon bilayer. The axial nitrogen modulates the electronic structure of Fe center to enhance catalytic activity, while the adaptive interlayer spacing of the N‐linked carbon bilayer compensates for fluctuations in the axial Fe─N bond length during catalysis, therefore anchoring the Fe active sites. When integrated into membrane electrode assemblies, the catalyst delivers a high peak power density of 1221 mW cm −2 and exhibits exceptional durability, retaining over 85% of its initial power density after 10,000 cycles in H 2 ‐O 2 and showing negligible decay over 45 h at 0.6 V in H 2 ‐air tests. This work presents a novel design strategy for stable single‐atom catalysts, centered on creating an adaptive local environment that ensures exceptional electrocatalytic stability.

Differential antioxidant pathways displayed by Chlamydomonas reinhardtii exposed to selected NSAIDs

Abstract The chemically diverse group of nonsteroidal anti-inflammatory drugs (NSAIDs) is a significant source of aquatic pollution, inducing oxidative stress in algae. The aim of this study was to evaluate the antioxidant response of Chlamydomonas reinhardtii exposed to four NSAIDs differing in toxicity and structure: flufenamic acid (FFA), nabumetone (NBT), ibuprofen (IBU), and naproxen (NPX). This study demonstrated that all pharmaceuticals significantly increased H₂O₂ production, confirming redox imbalance in cells. The antioxidant defense also showed compartment- and compound-specific signatures depending on the NSAID toxicity level. Less toxic IBU and NPX induced coordinated SOD isoforms and catalase activation, while more toxic FFA and NBT triggered chloroplast-targeted H₂O₂ scavenging via APX pathways. Notably, MSD3 transcript levels increased in all treatments, indicating its potential as an NSAID stress biomarker. IBR analysis demonstrated that antioxidant efficiency decreased with increasing NSAID toxicity. These findings demonstrate that NSAID toxicity shapes compartment- and isoform-specific antioxidant strategies in C. reinhardtii. We believe that future studies with a broader range of NSAIDs would enable us to investigate subcellular redox dynamics using compartment-specific ROS reporters and to identify NSAID-sensitive biomarkers for aquatic ecotoxicology monitoring.

Elucidating Kinetic‐Mediated Polymerization Behavior for In Situ Formation of Fluorine‐Containing Gel Polymer Electrolyte

ABSTRACT Fluorinated gel polymer electrolytes (FGPEs) prepared via in situ polymerization are expected to expedite the large‐scale application of lithium metal batteries (LMBs) by enabling stable LiF‐rich solid electrolyte interphases (SEIs) and good compatibility with high‐voltage cathodes. However, the electron‐withdrawing nature of fluorine units retards polymerization kinetics of such monomers, resulting in GPEs with compromised mechanical performance and cycling durability. Herein, a design principle for in situ formation of fluorinated copolymers is proposed to regulate the polymerization kinetics of trifluoroethyl methacrylate (TFEMA)‐typed monomers. Such strategy yields relatively uniform polymer chains with moderate molecular weights, which are subsequently crosslinked to form a robust fluorinated–nitrogenated copolymer network (FNPE). The tailored polymer matrix integrates the capabilities to form a LiF‐containing SEI promoted by fluorinated segments, enhanced mechanical robustness, and a Li 3 N‐rich interphase contributed by the N ‐isopropylacrylamide (NIPAM) domains. Consequently, the FNPE achieves NCM811(6.8 mg cm −2 , 1.2 mAh cm −2 )//Li full cells with high capacity retention (> 80%, 225 cycles), and applicable in wide temperature range (−15 to 60°C) and pouch cell configuration (40 µm Li). Through experimental and multiscale modeling investigations, this work elucidates the intrinsic kinetic challenge for in situ formed FGPEs and provides a new design principle of copolymer‐type electrolytes for durable LMBs.

The influence of moral leadership (in)congruence on negative workplace gossip is explained by perceived hypocrisy

Mimicking a Light‐Harvesting Complex to Accelerate Photooxidation in Asymmetric Lipid Membrane Nanoreactors

ABSTRACT In nature, photosynthesis is driven by solar light and a large proportion of the visible spectrum is absorbed by the light harvesting complexes (LHCs), which then transfer the energy to the reaction center. Inspired by nature, we implemented a light harvesting energy transfer cascade within biomimetic lipid bilayers of liposomes built with DPPC (1,2‐dipalmitoyl‐sn‐glycero‐3‐phosphocholine), using membrane‐anchored fluorescein, 2‐(3,6‐dihydroxy‐9H‐xanthen‐9‐yl)‐5‐dodecanamidobenzoic acid (FlC 12 ) as primary absorber and membrane anchored eosin Y, hexadecyl 2‐(2,4,5,7‐tetrabromo‐3,6‐dihydroxy‐9H‐xanthen‐9‐yl)benzoate (EYC 16 ), as energy acceptor to sensitize oxygen and generate the reactive oxygen species 1 O 2 . Finally, the model substrate nicotinamide adenine dinucleotide (NADH) is oxidized by 1 O 2 within the compartmentalizing liposome nanoreactors. It was observed that our metal‐free LHC system has only a minor effect on the photooxidation rate of NADH when the nanoreactor membrane is functionalized symmetrically. By contrast, asymmetric membrane functionalization of the liposome nanoreactor membranes leads to acceleration by 16% to 27% when using multi‐colored light emitting diodes (LED) or simulated solar light, respectively.

Data-driven adaptive integral variable structure control method for AGV trajectory tracking system based on BP neural network observer

Scalable CT-based prognostic modeling of dementia conversion in mild cognitive impairment

Breaking the Size Constraint: Rational Vacancy Design Activates Submicron Prussian Blue Cathodes for Potassium‐Ion Storage

ABSTRACT The development of durable high‐performance cathodes is paramount to promote the potential application of potassium‐ion batteries in grid‐scale energy storage. Prussian blue analogues, such as iron hexacyanoferrate (FeHCF), offer superior cyclic stability, but their electrochemical activity is limited by poor K + diffusion depth, leading to a sharp decay in reversible capacity with increasing particle size and thus hindering their practical application. Herein, we demonstrate that the rational introduction of vacancies into the FeHCF framework is pivotal for enhancing potassium‐storage kinetics. This approach mitigates the detrimental particle size effect, enabling 500 nm FeHCF particles to retain 72% of the capacity of 50 nm particles. Building upon this, we further propose a local lattice reconstruction strategy to reinforce the framework, promoting reversible capacity and capacity retention. The as‐prepared FeHCF with a particle size of 500 nm delivers a high reversible capacity of 90 mAh g −1 at 50 mA g −1 and outstanding cycling stability (82.6% retention after 800 cycles), alongside remarkable rate performance. This work demonstrates the beneficial role of vacancies in optimizing K + storage kinetics in PBAs, providing support for the development of high‐performance potassium‐ion battery cathodes.

Lightweight and Energy-Aware Intrusion Detection for Industrial IoT Using TinyML and Edge AI

Experimental Evidence for a Metal‐Related Function of a Cyanobactin

ABSTRACT The cyanobacterium Prochloron didemni produces macrocyclic octapeptides with thiazole and oxazoline heterocycles, known as patellamides. An interesting observation is that Cu 2+ binding to the patellamides is likely to be related to their biological function. First, we show that Cu 2 +  injection into Lissoclinum patella increases patG gene expression and patellamide levels in the ascidians. Second, x‐ray absorption spectroscopy shows that biological extracts of specimen from the Great Barrier Reef match structurally synthetic carbonato‐bridged dicopper(II)‐patellamide complexes. Third, patellamides exhibit very high membrane permeability (PAMPA, Caco‐2). Combined with intracellular pH data, patellamide‐Cu 2 + bioactivity in algae, and the absence of many of the typical CO 2 uptake mechanisms in Prochloron , we propose that patellamides facilitate carbonate transport from the ascidians to the cyanobacteria. This provides unprecedented evidence for a link between cyanobactin metal binding and their production and function, suggesting possible novel metal‐related roles for marine cyclic peptides.

A-site alkali engineering enables decoupled property tunability in lead-free Bi-based chloride double perovskites: A DFT study of Cs2NaBiCl6/Rb2NaBiCl6 as p-type UWBG transparent conductors

The development of high-performance p-type ultra-wide bandgap (UWBG) transparent conductors is fundamentally hindered by the inherent “performance coupling” between optical transparency and charge transport: strategies that enhance conductivity typically compromise the wide bandgap essential for transparency, and vice versa. Herein, we propose and computationally validate a novel alkali metal A-site engineering strategy to achieve decoupled property tuning in lead-free bismuth-based chloride double perovskites. Through hybrid-functional density functional theory studies of Cs2NaBiCl6 and Rb2NaBiCl6, we demonstrate that substituting Cs+ with the smaller Rb+ induces a subtle lattice strain. This strain selectively strengthens the Bi 6s/Cl 3p antibonding hybridization at the valence band maximum, thereby enhancing hole mobility by ∼40% (from 39.90 to 56.12 cm2 V−1 s−1) and reducing the hole effective mass (0.441 m0 → 0.313 m0), while leaving the UWBG virtually unchanged (ΔEg ≈ 0.018 eV; ∼4.67 eV for both). Crucially, this decoupling of transport from the optical gap enables both compounds to retain excellent visible-light transmittance (>90%) and favorable mechanical flexibility (Young's modulus < 30 GPa) for thin-film processing. The work establishes A-site cation substitution as a general design principle for independently tuning electronic transport and optical properties in A2BB′X6-type halide double perovskites, providing a clear pathway to overcome the longstanding performance-coupling bottleneck and advance the development of efficient p-type UWBG transparent conductors for optoelectronic applications.