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Path-integral Monte Carlo (PIMC) techniques are used to simulate thermodynamic properties of warm dense matter but currently suffer from uncontrolled approximations and exponentially scaling computational costs. Here, the authors provide a way to overcome these issues, developing PIMC simulations of warm dense beryllium in agreement with x-ray Thomson scattering.

The authors report on the emergence of intercell moiré exciton complexes where, in H-stacked WS₂/WSe₂ heterobilayers, the exciton’s hole from the WSe₂ layer is surrounded by its bound electron’s wavefunction distributed among three adjacent moiré traps in the WS₂ layer exhibiting an out-of-plane dipole and in-plane quadrupole.

Receptor tyrosine kinases play a key role in the regulation of intracellular signal transduction revealing their potential for targeted therapy. Here this group reports an aptamer-directed phosphatase recruiting chimeras for direct dephosphorylation of tyrosine residues on the receptor targets thereby inhibiting transmission of phosphorylation signals both in vitro/vivo.

An improved structure of the TRPV3 pentamer, together with molecular dynamics simulations, provides insights into its conformation, subunit interfaces, permeability to large cations, and the mechanism of transition to the canonical tetrameric state.

Here, the authors identify human Gαi protein as an intracellular pH sensor. The Gαi subunit undergoes a disorder to order transition as pH is increased over the intracellular pH range, which modulates agonist mediated Gβγ dissociation from the Gαi-Gβγ complex.

Wzc is the master regulator of the biosynthesis and export of bacterial capsular polysaccharides and exopolysaccharides. Here, the authors report cryoEM structures of intermediate states and provide insights into phosphorylation and transmembrane signalling.

Cryo-EM is an experimental technique for uncovering protein structural and dynamic properties. Here, authors propose a neural network model to infer the structural flexibility of proteins from cryo-EM, demonstrating high accuracy and efficiency.

PIN transporters are key players in distributing phenoxyacetic acid herbicides. Mutagenesis and cryo-EM structures elucidate substrate specificity and transport mechanisms, paving the way for improved synthetic auxin development and herbicide-resistant crops.

In living systems, the repair of genotoxic damage requires that the lesion first be detected in an excess of undamaged DNA. A base-excision DNA repair enzyme, MutM, is now captured and structurally elucidated at the stage of initial encounter with a damaged nucleobase within a DNA duplex. By combining structural biology and computational modelling, the pathway by which this encounter causes the damaged nucleobase to be extruded from the DNA duplex is defined.

The effects of E45A or P38A capsid mutations on HIV core stability and infectivity are reversed by R132T or T216I. Here, authors used structural and biophysical methods to reveal short- and long-range rearrangements that explain stability changes.

Electrolyte interactions critically govern battery performance yet lack precise design principles. The authors introduce interaction motif descriptors to design an electrolyte enabling 99.7% Li-metal Coulombic efficiency for 4.5 V batteries.

Epichaperomes are chaperone assemblies that reorganize protein networks under stress. Here, authors reveal how HSP90 phosphorylation drives epichaperome formation, linking this process to cancer cell behaviors and pluripotent stem cell functions.

When a molecule interacts chemically with a metal, its orbitals hybridise with metal states to form the new eigenstates of the coupled system. Here, the authors show that in addition to overlap in real space and energy, hybridizing states must fulfil a momentum-matching condition.

A machine-learning-potential framework achieves an optimal balance of accuracy and efficiency through monomeric decomposition. Systematic evaluations highlight its potential in large-scale simulations of complex molecular systems.

The authors here present a high-resolution structure of riluzole bound to a voltage-gated sodium channel. This identifies an intramembranous drug-binding site allowing the potent riluzole-induced enhancement of channel inactivation, normalising the hyperexcitable cellular states found in ALS models. This supports riluzole repurposing and aids future drug design efforts.

Despite advances in GPCR structures and peptide design, creating high-affinity ligands remains a challenge. Here the authors develop a computational method, successfully identifying peptide-based molecules for KOR: their platform shows promise for streamlined GPCR ligand discovery.

NanoLuc luciferase is a popular bioluminescent enzyme, but the molecular details of its mechanism of action on luciferins such as coelenterazine remained elusive. Here the authors use, protein crystal structures and biochemical analyses to provide an atomistic description of its catalytic mechanism and allosteric behaviour.

X-ray crystallography and molecular dynamics simulations of the μ-opioid receptor reveal the conformational changes in the extracellular and intracellular domains of this G-protein-coupled receptor that are associated with its activation.

Sodium-ion batteries face challenges due to electrode degradation and interphase instability. Here, authors develop a smart gel polymer electrolyte for hard carbon||NaNi_1/3Fe_1/3Mn_1/3O₂ batteries via in situ polymerization of specific monomers in conventional electrolytes.

Structural and biochemical studies of the Mycobacterium smegmatis hydrogenase Huc provides insights into how [NiFe] hydrogenases oxidize trace amounts of atmospheric hydrogen and transfer the electrons liberated via quinone transport.

Mutations cause impairment of function in the chaperone Hsp60. Here, the authors investigate their impact with MD simulations from the monomer to the 28-mer complex, and show the pervasive effects of mutations on functional dynamics across multiple scales.

The neural mechanisms underlying the antidepressant effects of nitrous oxide remain poorly understood. This study reveals that specific activation of layer V pyramidal neurons in the cingulate cortex rescues stress-associated hypoactivity states and is driven by inhibition of calcium-sensitive potassium channels rather than NMDA-receptor antagonism.

Previous work exploring the robustness of topological surface states to perturbations has mostly focused on surfaces with the same atomic structure as the bulk. Here the authors demonstrate the effect of surface reconstruction on the topological surfaces on the (100) surface of SmB6.

An integrated structural biology approach encompassing solid-state NMR and molecular dynamics simulations was implemented to obtain an atomic view of the ordered polyglutamine core and fuzzy coat of the amyloid-like protein aggregates implicated in Huntington’s disease.

Cell-penetrating peptides can deliver molecular cargoes into living cells, and cross biological membranes by transduction—a non-endocytic mechanism. Here, the transduction efficiency of cyclic arginine-rich peptides is shown to be higher than that of more flexible linear peptides.

Graphene, and other 2D materials, do not exist as strictly planar sheets but instead have topographic ripples on the sub-nanometre scale. Here, Latychevskaiaet al. present a method to non-invasively image ripples in 2D materials with a single-shot, wide-area, electron diffraction measurement.

Using cryogenic electron microscopy and a modelling approach, complex water networks in a ribozyme are visualized.

During a photoinduced phase transition, electronic rearrangements are usually faster than lattice ones. Time-resolved measurements now show that the insulator-to-metal transition in a thin-film Mott insulator is preceded by lattice reconfiguration.

Species differences in innate immune sensing could impact nanomedicine development. Here the authors examine phagocyte recognition and show the defined molecular patterns on polymer-coated nanoparticles in different species are driven by ficolin and complement opsonisation.

Charge density waves usually cause electrons to become heavier and slow down. Here, the authors find the opposite is true in CuTe and study the phenomenon using advanced q-EELS.

The nuclear receptor REV-ERBα is a receptor for heme and plays a role in a range of physiological processes. Here, the authors provide the first structure of REV-ERB bound to a synthetic nonporphyrin ligand defining key mechanistic differences to how heme binds.

In nature, catalysis is generally performed by proteins and ribozymes. Now it has been shown that glycans can be designed to perform catalysis. Exploiting carbohydrate–aromatic interactions, a glycan foldamer enables a Pictet–Spengler transformation of tryptophan and tryptophan-containing peptides in water.

Intense, coherent X-ray pulses from a free-electron laser can be used to obtain high-resolution morphology of individual sub-micrometre particles in their native state, while at the same time their composition is analysed by mass spectrometry.

Nanopores of porous electrodes have key roles in enhancing supercapacitor performance, but little is known at the atomic level. Merlet et al. perform molecular dynamics simulations and report the effects of confinement of electrolyte ions inside the pores on charge storage efficiency.

The authors provide a litmus test for the recognition mechanism of transiently binding proteins based on nuclear magnetic resonance and find a conformational selection binding mechanism through concentration-dependent kinetics of ubiquitin and SH3.

Continuous-rotation 3D electron diffraction is a powerful technique to determine structures from nanocrystals. A data treatment method that takes into account dynamical diffraction effects has now been shown to lead to more accurate structure models, better sensitivity to weak signals and a reliable determination of absolute configuration—even for materials containing only light atoms.

The in situ wide-angle (WAXD) and small-angle X-ray scattering (SAXS) measurements have been performed using a synchrotron microbeam technique for the melt-isothermally-growing iPP spherulites. The thus-collected data were found to be classified into three sets of totally different WAXD/SAXS patterns, from which the three different orientation modes of the stacked lamellae and related crystallographic axes were deduced. These structural information allowed us to discuss the growth mechanism of stacked lamellae in the iPP spherulites from the microscopic point of view.

A metabolic system of engineered biocatalysts using the noncanonical cofactor nicotinamide mononucleotide is established for biomanufacturing in cell-free systems and in Escherichia coli without interference from nicotinamide adenine dinucleotide and nicotinamide adenine dinucleotide phosphate.

Geospatial estimates of the prevalence of anemia in women of reproductive age across 82 low-income and middle-income countries reveals considerable heterogeneity and inequality at national and subnational levels, with few countries on track to meet the WHO Global Nutrition Targets by 2030.

Pertussis toxin is used extensively for perturbing Gαi/o pathways in the study of physiology and disease, but an equivalent inhibitor of Gαq signalling is not currently available to the research community. Here the authors characterize FR900359 as a specific Gq inhibitor and demonstrate its utility to dissect GPCR signalling and its potential to inhibit melanoma cells.

Determining dynamic ensembles of biomolecules is still challenging. Here the authors present an approach for rapid RNA ensemble determination that combines RNA structure prediction tools and NMR residual dipolar coupling data and use it to determine atomistic ensemble models for a variety of RNAs.

The structure of human prostaglandin E receptor EP4 in complex with antagonist ONO-AE3-208 and a functional antibody reveals a ligand-binding site at the interface of the lipid bilayer that is unique among GPCRs.

Inelastic X-ray scattering studies of YBa₂Cu₃O_6.6 reveal strong electron-phonon coupling and an inhomogeneous state made up of charge-density-wave nanodomains, which may explain some anomalous properties of the pseudogap state.

The mechanisms involved in SLC4-mediated ion transport are still under debate. Here, the authors present a cryoEM structure of the Sodium-driven Chloride/Bicarbonate Exchanger NDCBE, which - together with computational modeling and mutagenesis - reveals molecular determinants of ion transport by SLC4.

Class F receptors are therapeutic targets in human disease and understanding their structural changes during receptor activation may provide important pharmacological insight. Here, the authors combine computational and experimental methods to identify a molecular switch in TM6/7 of Class F receptors that mediates receptor activation.