Communications Chemistry, Published online: 17 January 2026; doi:10.1038/s42004-026-01897-9Deoxyhypusine synthase (DHS) is central to hypusination and plays an important role in cellular physiology and disease, yet strategies to modulate its activity and regulate the hypusination process remain largely lacking despite detailed knowledge of its enzymatic mechanism. Here, the authors employ crystallographic fragment screening to identify fragments with the potential to regulate DHS, revealing their binding sites and underlying regulatory mechanisms.

Communications Chemistry, Published online: 16 January 2026; doi:10.1038/s42004-026-01891-1Human serum transferrin plays a crucial role in iron homeostasis, but its interaction with potential metallodrugs remains underexplored. Here, the authors solve the X-ray structure of an adduct between transferrin (FeC-hTF) and [VV2O6]2–, generated from a vanadium-based drug [VIVO(acac)2], showing that binding preserves the overall conformation of FeC-hTF.

Communications Chemistry, Published online: 15 January 2026; doi:10.1038/s42004-026-01892-0Spherulites, prevalent in fields from geology to medicine, have poorly understood crystallization dynamics and growth conditions. Here, the authors demonstrate that divalent metal ions in sulfate salt solutions induce spherulitic growth of sodium sulfate through non-classical nucleation, revealing high viscosity and slow dynamics as key factors.

Communications Chemistry, Published online: 14 January 2026; doi:10.1038/s42004-025-01869-5Protein–protein interactions often rely on the folding of intrinsically disordered regions (IDRs) during complexation. Here, the authors reveal how small molecule AM-7209 induces folding of the MDM2 oncoprotein’s IDR through non-polar interactions, by combining molecular dynamics simulations, calorimetry and NMR measurements.

Communications Chemistry, Published online: 14 January 2026; doi:10.1038/s42004-026-01896-wHydrogen-assisted dehydrochlorination (HaDHC) is an attractive route for the production of fluorine-containing olefins under relatively mild conditions, but highly efficient metal-based catalysts for this reaction remain underexplored. Here, the authors report a nano-MgF2-supported Pd-Ag catalyst with tunable Pd dispersion that is optimized by tuning of the Pd-Ag alloy degree in the fresh catalyst, followed by in situ restructuring, and demonstrate its performance in the HaDHC of 1,1,1,2-tetrafluoro-2-chloropropane (HCFC-244bb) to 2,3,3,3-tetrafluoropropene (HFO-1234yf), a hydrofluoroolefin refrigerant with reduced global warming impact.

Communications Chemistry, Published online: 14 January 2026; doi:10.1038/s42004-026-01889-9Transient Receptor Potential Melastatin 3 (TRPM3) is a non-selective, Ca2+-permeable ion channel that plays a pivotal role in the peripheral and central nervous systems; however, the effect of cellular redox state on the TRPM3 activity is unknown. Here, the authors reveal that TRPM3 channel activity is bidirectionally modulated by oxidizing and reducing agents, and identify cysteine residues in the extracellular pore loop of TRPM3 that carry the redox-control of the channel.

Communications Chemistry, Published online: 13 January 2026; doi:10.1038/s42004-025-01834-2Charged polymer interactions alter the structure and dynamics of surrounding water molecules, with implications in biological and technological applications, but studying these interactions across a broad concentration range has remained challenging. Here, the authors combine angle-resolved second harmonic scattering, dynamic light scattering, nuclear magnetic resonance, and molecular dynamics simulations to investigate the interactions between hyaluronan (HA) and different oligopeptides, observing selective, multivalent binding between HA and cationic peptides that induce solvent and solute restructuring as well as nanoscale dynamic clustering.

Communications Chemistry, Published online: 12 January 2026; doi:10.1038/s42004-025-01873-9Reactive carbonyl compounds pose toxicity challenges as pollutants and metabolites; however, synthetic scavengers for detoxification remain underdeveloped. Here, the authors demonstrate that 1-amino-but-3-enes, particularly those with phenyl groups, selectively scavenge formaldehyde and glyoxylic acid, offering potential for biomedical applications.

Communications Chemistry, Published online: 12 January 2026; doi:10.1038/s42004-026-01886-yBicyclic peptides targeting integrin are promising drug candidates, yet achieving high selectivity for specific integrins remains challenging. Here, the authors design RGD-containing bicyclic peptides with a tryptathionine bridge, demonstrating that peptide 5j selectively targets integrin αvβ3, and induces αvβ3-targeted cytotoxicity by drug-peptide conjugates.

Communications Chemistry, Published online: 12 January 2026; doi:10.1038/s42004-026-01888-wEnzymes offer a sustainable solution for recycling polyethylene terephthalate (PET) waste, however, their efficiency remains limited for large-scale applications. Here, the authors use QM/MM MD simulations to reveal the depolymerization mechanism of a cutinase variant, uncovering dynamic internal electric fields that stabilize transition states and lower the energy barrier, offering a strategy to engineer high-performance PET hydrolases.

Communications Chemistry, Published online: 10 January 2026; doi:10.1038/s42004-025-01880-wOptical fiber Bragg gratings (FBGs) are widely applied in sensing, but their potential for investigating quantum processes of photon–molecule interactions remains unexplored. Here, the authors report a method for probing photon-induced non-radiative thermal relaxation in fluorophores with FBGs, using Rhodamine B as an example and observing distinct Bragg wavelength shifts based on its vibronic transitions and absorption properties.

Communications Chemistry, Published online: 10 January 2026; doi:10.1038/s42004-025-01881-9Biosynthetic colourants are sustainable alternatives to replace artificial dyes, but prediction of their optical properties remains challenging. Here, the authors develop a workflow combining message passing neural networks and excited state calculations to predict colour changes at different pH levels, offering a promising tool for designing eco-friendly dyes.

Communications Chemistry, Published online: 10 January 2026; doi:10.1038/s42004-025-01882-8Nucleic acid-based therapy and diagnosis require improved methods for synthesising stable oligonucleotide conjugates. Here, the authors introduce a method for direct functionalization of various amino-modified oligonucleotides (AONs), enabling dual-functionalization of AONs and the synthesis of fluorescent peptide-oligonucleotide conjugates.

Communications Chemistry, Published online: 10 January 2026; doi:10.1038/s42004-025-01879-3The detonation of high explosives produces a wide variety of particulate matter with distinct properties, but studies focusing on all the species produced are scarce. Here, the authors report particle-resolved measurements of Composition B detonation soot using soot particle aerosol mass spectrometry, identifying carbonaceous species and metals not previously characterized on a single-particle basis.

Communications Chemistry, Published online: 09 January 2026; doi:10.1038/s42004-025-01877-5Ionic liquids have emerged as versatile components in electrochemical systems, particularly as binders in carbon paste electrodes (CPE). Here, the authors integrate molecular dynamics simulations with experimental validation to investigate the role of ionic liquids containing aprotic quaternary ammonium as CPE binders, demonstrating how their compatibility with graphite in terms of surface coverage and friction leads to enhanced electrode performance.

Communications Chemistry, Published online: 09 January 2026; doi:10.1038/s42004-025-01885-5Conotoxins are disulfide-rich therapeutic peptides with high affinity and selectivity for ion channels, yet their optimization is hindered by limited sequence diversity and laborious engineering. Here, the authors introduce CreoPep, a deep learning-based generative framework that integrates a progressive masking strategy and an augmentation pipeline that combines physics-based energy screening with temperature-controlled multinomial sampling, rationally designing and generating diverse and potent conotoxin variants.

Communications Chemistry, Published online: 09 January 2026; doi:10.1038/s42004-025-01875-7Silk fibres derive their exceptional properties from hierarchical protein organisation, but the underlying molecular pathways remain underexplored. Here, the authors combine time-resolved small-angle neutron scattering, pH and turbidity measurements, and fluorescence emission to identify a stepwise assembly pathway comprising nanoscale clustering, domain growth within clusters, and mesoscale network formation.

Communications Chemistry, Published online: 09 January 2026; doi:10.1038/s42004-025-01815-5CYP3A4 metabolizes a significant proportion of all approved drugs in the human body, but the mechanism by which substrates access the catalytic center in concert with conformational changes remains underexplored. Here, the authors use molecular dynamics simulations to capture spontaneous substrate-binding events from outside the enzyme to the catalytic center of CYP3A4, providing an atomistic, dynamic view of the substrate entry mechanism in CYP3A4.

Communications Chemistry, Published online: 08 January 2026; doi:10.1038/s42004-025-01874-8Although ordered membrane nanodomains, also known as lipid rafts, have many proposed cellular functions, pharmacological tools to modulate protein affinity for rafts and to manipulate raft formation are currently lacking. Here, the authors screened 24,000 small molecules for compounds that impact the raft affinity of a known raft-preferring model protein, peripheral myelin protein 22 (PMP22), in giant plasma membrane vesicles, identifying three chemically distinct tools for modulating raft formation in a protein-independent manner by altering lipid–lipid interactions and membrane fluidity in biophysical experiments and in living cells.

Communications Chemistry, Published online: 08 January 2026; doi:10.1038/s42004-025-01861-zEfficient hydrogen production from water splitting remains a critical challenge for sustainable energy solutions. Here, the authors develop a ZnS-decorated ZnIn2S4 photocatalyst co-loaded with dual Ni(OH)2 and NixP cocatalysts via photochemical deposition, achieving a high photocatalytic hydrogen production rate and good stability.

Communications Chemistry, Published online: 08 January 2026; doi:10.1038/s42004-025-01796-5Although Mn-site doping in LiMn2O4 mitigates Mn3+ -induced Jahn-Teller distortion responsible for cathode degradation in Li-ion batteries, this strategy faces inherent trade-offs, with low-valent doping weakening oxygen bonding and high-valent doping increasing the Mn3+ content. To address these limitations, the authors propose dual-lanthanide (La3+/Ce3+) co-doping and show that La3+ -Ce3+ cooperation mitigates Mn dissolution while stabilizing the spinel framework, with Ce ions additionally boosting conductivity.

Communications Chemistry, Published online: 08 January 2026; doi:10.1038/s42004-025-01776-9Atomistic simulations are vital for computational chemistry and materials science, but their adoption remains challenging due to the need for expert knowledge and manual effort for the setup, execution, and validation stages. Here, the authors present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows.

Communications Chemistry, Published online: 07 January 2026; doi:10.1038/s42004-025-01878-4Photothermal therapy faces challenges in biodegradability and clearance of existing nanomaterials used, necessitating advanced multifunctional platforms. Here, the authors develop gold-coated calcium peroxide nanoparticles (CPAu NPs) that enhance photothermal conversion, generate reactive oxygen species, and incorporate Sorafenib, offering a comprehensive theranostic approach for melanoma treatment and antifungal action through a combination of photothermal ferroptosis.

Communications Chemistry, Published online: 07 January 2026; doi:10.1038/s42004-025-01883-7Deep learning models are pivotal in drug design, yet they often fail to capture crucial molecular interactions for binding affinity and specificity. Here, the authors present an overview of the methods to integrate molecular representations and propose that future work should develop biochemical foundation models that jointly encode diverse molecular modalities.

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