Articles

Nuclear Magnetic Resonance (NMR) is crucial for structure determination, yet automated workflows remain underdeveloped compared to mass spectrometry (MS). Here, the authors introduce NMR molecular networking for HSQC spectra, adapting core principle of MS² networking, enhancing annotation and dereplication through innovative algorithms, which significantly improve the identification of unknown metabolites.

Fluorochemicals pose significant environmental challenges due to their persistence and strong C–F bonds. Here, the authors engineer transaminases to catalyze a hydrodefluorination reaction of perfluorinated methylene groups, achieving efficient biodegradation of difluorinated ketones.

Nanoplastic pollution poses a significant threat to both global ecosystems and human health, but its effective remediation is challenging due to the size and low environmental concentrations of nanoplastics. Here, the authors show that an alginate cryogel can rapidly aggregate 50–200 nm particles into micrometer-sized clusters, enabling efficient removal through conventional membrane filtration due to a combination of weakly bound alginate leaching upon cryogel rehydration and localized Ca²⁺ release from the cryogel.

Understanding strain energy is crucial for the design of π-conjugated nanocarbons, yet current quantification methods are limited. Here, the author introduces autodesmotic reactions as a framework that accurately evaluates strain energy using only a single quantum chemical calculation per molecule, demonstrating application to nanobelts, circulenes, helicenes, bowl-shaped hydrocarbons, nanotubes, and fullerenes.

While hydrocarboxylation of acrylates with CO2 has been extensively explored, acrylamides remain under-investigated due to their lower electron cloud density. Here, the authors present an electrochemical method for selective hydrocarboxylation of acrylamides, achieving α- and β-carboxylation under mild conditions with high regioselectivity and broad substrate scope.

Cyanines are a well-known class of organic, near-infrared fluorophores, however, their photoexcited dynamics are not well understood. In this study, the authors investigated the photochemical behavior of a prototypical heptamethine cyanine derivative using transient Raman spectroscopy and quantum chemical calculations, observing ultrafast electron transfer between the excited cyanine and oxygen and identifying key intermediates and products, including the excited states and photoisomers.

Chirality plays a central role in molecular recognition, and systems combining multiple, interdependent chiral elements can offer enhanced enantioselectivity. Here, the authors show that covalent tethering of a dihydroxy-pillar[5]arene with meso-2,11-dibromododecanedioate affords diastereomeric pseudo[1]catenanes that combine three stereogenic features, enabling enantioselective chiroptical sensing.

Beyond traditional kinetics studies that track the concentration of chemical species in time, modern reaction dynamics investigations focus on the motion of atoms in chemical processes, tracking vibrational-mode-specific energy flow from reactants to product. Here, the authors study site and conformer specificity using first-principles theory applied to the reaction between glycine and the hydroxyl radical as an example, identifying distinct H-abstraction pathways as well as conformer-specific mechanisms and product formation.

Lipids can modulate amyloid-β aggregation, yet the combined effects of lipids in heterogeneous membranes remain unclear. Here, the authors reveal that ganglioside GM1 inhibits amyloid-β aggregation by sequestering soluble Aβ(1-42) and retards primary nucleation, with cholesterol and sphingomyelin modulating this effect, highlighting the mechanism of membrane-mediated Aβ(1-42) aggregation.

Oxygen vacancies significantly influence the electronic and optical properties of oxide films, affecting the performance of photodetectors and power devices. However, their role in metastable materials such as κ-Ga₂O₃ remains underexplored. In this study, we apply hybrid density functional theory to investigate the thermodynamic, electronic, and optical properties of oxygen vacancies in κ-Ga₂O₃, revealing that they create a deep donor defect in the bandgap, which in turn affects both defect levels and optical transition energies due to Ga displacement

Multimodal scientific reasoning remains a significant challenge for large language models in chemistry, where problem-solving relies on symbolic diagrams, molecular structures, and structured visual data. Here, the authors systematically evaluate 40 proprietary and open-source multimodal large language models on a curated benchmark of Olympiad-style chemistry questions, revealing that some models struggle with vision-language fusion, while chain-of-thought prompting can enhance both accuracy and visual grounding.

Understanding disease mechanisms is crucial for drug discovery, necessitating the integration of diverse and multi-modal data. Here, the authors develop iPANDDA, a network-based computational pipeline that integrates multi-modal data to predict drug targets for SOX2-dependent lung squamous cell carcinoma, identifying and validating key targets like AKT and mTOR complexes.

Alkynes are pivotal in chemical synthesis, bio-imaging, and drug design, yet their intermolecular interactions remain underexplored. Here, the authors identify and characterize the alkyne-π interaction, revealing its influence on spectroscopic properties and potential to enhance bio-imaging and supramolecular materials design.

The sustainable and scalable synthesis of chiral amines remains a significant challenge in industrial chemistry, particularly due to the limitations of current biocatalytic processes in achieving high productivity and selectivity at scale. This study reports a dynamic kinetic resolution strategy that integrates flash thermal racemization with enzymatic resolution in a continuous flow system, achieving unprecedented productivity, excellent enantioselectivity, and industry-relevant green chemistry metrics at scales up to 100 grams.

Standardizing structural isomeric relationships and evaluating their distribution in chemical space remain significant challenges in cheminformatics. Here, the authors propose a molecular fingerprinting method that can quantitatively capture structural differences within isomeric compound groups regardless of dataset size and despite increased molecular complexity.

Acid-sensing ion channels (ASICs) are crucial in pain sensation linked to extracellular acidification, yet selective modulators for ASIC3 remain limited. Here, the authors identify WRPRFa, a selective and potent peptide modulator of ASIC3 gating, that enhances ASIC3 pH sensitivity and removes acute desensitization, offering a valuable tool for studying ASIC3 gating mechanisms.

Despite its significance in understanding the molecular dynamics underlying Alzheimer’s disease, proton transfer between histidine residues in Aβ-40 remain insufficiently explored due to the complexity of solvent effects and the computational challenges of large-scale simulations. Here, the authors present fully quantum mechanical molecular dynamics (QM-MD) simulations coupled with metadynamics (MTD) to investigate tautomerization in an aqueous environment, showing that water molecules stabilize specific tautomeric forms, and identifying a barrier of approximately 3.51 kcal/mol for the tautomerization reaction.

Understanding amino acid aqueous solubility and hygroscopicity is important for examining their interaction with water vapour and their role in regulating the atmosphere-biosphere nutrient cycle, however, water uptake modelling studies remain scarce. Here, the authors apply the COSMOtherm program, based on the conductor-like screening model for real solvents (COSMO-RS), to study a group of amino acids and their mixtures with inorganic salts, reporting property calculations of amino acids, as well as cloud droplet activation curves.

Late-stage C–H chlorination and bromination are crucial for enhancing drug properties by modulating biological activity and stability. Here, the authors present a radical-mediated protocol using HCl or HBr, NaNO₂, and blue light, achieving efficient halogenation of quinones and (hetero)arenes under mild and scalable conditions under continuous-flow operation.

Elucidating the structures of individual lignin molecules in heterogeneous mixtures remains a significant analytical challenge. Here, the authors employ NMR and MALDI-TOF MSⁿ to precisely discern inter-unit linkages in the lignin molecules, unveiling a structural progression map which elucidates chemical features of individual oligomers in milled wood lignin and synthetic lignin.