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Molecular dynamics models for predicting the behavior of metallic nanostructures typically do not take into account polarization effects in metals. Here, the authors introduce a polarizable Lennard–Jones potential that provides quantitative insight into the role of induced charges at metal surfaces and related complex material interfaces.

The atomic-scale dynamics underlying fluid viscosity, the resistance of a fluid to flow, remain poorly understood. Here, authors demonstrate that the process by which an atom loses or gains a neighbor is the microscopic mechanism of viscosity in two-dimensional liquid-like fluids.

Here, the authors show that decreasing the strength of protein-protein interactions leads to improved agreement of Martini 3 generated molecular dynamics simulations with experimental data on a wide set of systems.

Membrane ion channels can be responsive to a variety of stimuli such as pressure, temperature, or pH. Here, the authors show that simply shining 365 nm light activates a native potassium channel in rodent pain-sensing neurons, delivering powerful analgesia without drugs or genetic manipulations.

Existing Moiré materials are mostly van der Waals heterostructures. Here the authors show that hydrogen-bond adaptability allows spontaneous formation of twisted bilayer ice at magic angles in 2D confinement, establishing a new class of Moiré materials.

Here, the authors combine single-molecule atomic force spectroscopy measurements and molecular dynamics simulations to investigate the binding of spike proteins from four SARS-CoV-2 variants of concern (VoC) to the human ACE2 receptor. They observe an increase in the RBD-ACE2 complex stability for several of the VoCs and derive how the mutations affect the kinetic, thermodynamic and structural properties of complex formation.

Photonic time crystals (PTCs) have unveiled unusual band structures and phenomena due to temporal modulation of optical properties. Here, the authors address non-Hermitian features of PTCs within a purely Hermitian Hamiltonian description, bridging classical and quantum approaches.

Above-bandgap femtosecond laser pulses generate a coherent phonon flatband in a GaAs/AlAs superlattice captured using ultrafast X-ray diffraction, providing a way to control atomic vibrations for future electronic and quantum technologies.

Martini 3.0 is an updated and reparametrized force field for coarse-grained molecular dynamics simulations with new bead types and an expanded ability to model molecular packing and interactions.

A precise structure measurement of liquid carbon at pressures of around 1 million atmospheres obtained by in situ X-ray diffraction at an X-ray free-electron laser shows a complex fluid with transient bonding and approximately four nearest neighbours on average.

Intermolecular interactions underpin an array of physical and chemical phenomena. Here, the authors probe the three dimensional potential between fullerene molecules in different orientations showing that the positional variation in the intermolecular binding energy is dominated repulsive interactions.

Glasses with extraordinary kinetic stability have been made in the laboratory by physical vapour deposition. A computational algorithm that mimics such a deposition process now reveals that deposition at the temperature at which the configurational entropy vanishes leads to ultrastable glasses that are truly amorphous, pack uniformly and have energies that are equivalent to those of equilibrium supercooled liquids.

Functionalised carbon nanotube field-effect transistors have great potential in biosensing, but optimising the attachment of receptor proteins can be challenging. Here the authors use computational modelling to help predict how attached proteins affect electrical conductance in a nano-carbon biosensor.

Here, the authors report water as a superior platform to suspend graphene compared to solid substrates that induce non-uniformity and do not provide structural flexibility. They utilize confocal Raman spectroscopy to study graphene floating freely on the surface of water to show that a liquid support relieves the pre-existing strain.

The metal-organic framework TAMOF-1 offers high performance for CO₂ capture and purification from model biogas streams, thanks to its high CO₂ adsorption potential, good stability in humid conditions, and energy-efficient regeneration.

Oriented growth is an important pathway for crystal growth. Here, the authors show that gibbsite nanoplates form mesocrystals through directed sliding and staggered stacking, as demonstrated by in situ microscopy and molecular simulations.

Ivanović et al. report a non-adiabatic molecular dynamics method for simulating the process of charge generation in a nanoscale molecular organic solar cell. Transiently delocalised excited states are observed to accelerate charge generation by bypassing the formation of Coulombically bound electron-hole pairs.

The biosynthesis of ribosomally synthesized and post-translationally modified peptides (RiPPs) involves binding of the N-terminal leader region of precursor peptides to peptide modifying enzymes and subsequent modification of the C-terminal core. Here, the authors describe the intermolecular protein-protein interactions that guide the post translational modification of atypically large and structured RiPP precursor peptides.

Here, authors provide a molecular view of a clustered saccharide patch on mucins as recognized by a bacterial binding module. This work provides insights into how microbes can remain attached to mucins in the mucus while grazing on their glycans.

Methane is abundant in the Universe, is an important energy carrier and a model system for fundamental studies. Here, the authors measure the self-diffusion coefficient of supercritical methane at ambient temperature up to the freezing pressure, and find a different behavior than expected based on previous models.

Combining bioinformatics data and atomistic simulations, this study develops a sequence-dependent coarse-grained model for biomolecular phase separation. This model achieves a quantitative agreement with experimental observations. Extensive benchmarks exemplify its performance.

The xylosyltransferase isoenzymes XT1 and XT2 catalyze the first glycosylation step in the biosynthesis of proteoglycans. Now, bump-and-hole engineering of XT1 and XT2 enables substrate profiling and modification of proteins as designer proteoglycans to modulate cellular behavior.

Regrowth of lost enamel in tooth decay and sensitivity is a major obstacle to overcome. Here, the authors report on a protein-based material that mimics features of natural enamel formation, allowing for epitaxial growth of apatite nanocrystals to restore enamel structure and function.

Vapour-deposited glasses show high stability compared to that of aged glasses, but a structural understanding remains elusive. Here, Reid et al. find that vapour deposited and liquid-cooled glasses show identical structures, suggesting these two classes of films lie on the same path to equilibrium.

Sampling rare events is key to various fields of science, but current methods are inefficient. Asghar and colleagues propose a rare event sampler based on normalizing flow neural networks that requires no prior data or collective variables, works at and out of equilibrium and keeps efficiency constant as events become rarer.

2D superlattices of colloidal quantum dots are challenging to fabricate over large areas without cracks. Here, Pinna et al. demonstrate how applying lateral pressure during self-assembly of PbS quantum dots improves order and coverage, enabling large-area, crack-free films with high electron mobility.

This study refines protein–water interactions and backbone torsional potentials in molecular dynamics force fields, achieving balanced accuracy for folded proteins, intrinsically disordered proteins, and protein-protein complexes.

How soluble misfolded proteins can bypass chaperones is unknown. Utilizing a meta-analysis, multi-scale modelling, and new experimental data it is found that this phenomena is common and arises from misfolded states that are native-like and long-lived due to protein self-entanglements.

The frequency scaling exponent of low-frequency vibrational excitations in glasses remains controversial in the literature. Here, Schirmacher et al. show that the exponent depends on the statistics of the small values of the local stresses, which is governed by the detail of interaction potential.

At low concentration, uncharged amphiphilic block copolymers form discrete micelles. Here the authors show that triblock copolyelectrolytes can form phase separated gels at low concentrations, which can be useful in applications, such as, tissue engineering and water purification.

An asymmetric self-assembled monolayer improves the efficiency of perovskite/silicon tandem solar cells compared with symmetric self-assembled monolayers, resulting in a certified power conversion efficiency of up to 34.58%.

Directional liquid transport driven by the asymmetric properties of Janus fiber membranes has been used in oil-water separation and moisture management but showing limited water transport efficiency. Here, the authors optimize the porous channels of directional liquid transport Janus fiber membranes by integrating longitudinal channels with a horizontal network.

Bacteria are increasingly known to employ internal organization strategies. Here, authors demonstrate that bacterial encapsulation peptides cause self-condensation of associated protein domains. These peptides may allow for programmable spatial control of metabolism.

Block copolymer self-assembly enables complex nanostructures including spherical micelles, continuous cubic gyroids and Frank-Kasper phases. Here, the authors show how film surface self-assemblies of binary and ternary block copolymer micelle alloys pave a path to controlled multicomponent assemblies.

Whether and when a material deforms elastically or plastically depends on its microstructure. Experiments on two-dimensional colloidal systems show that in disordered materials, packing density, stress and a microstructure-related entropy govern deformations.

Molecular dynamics is a common tool to study microscopic physicochemical systems, however, it is limited by the inhability to form and break chemical bonds. Here the authors present a method to modify traditional force-fields implementing bond dissociation and bond forming.

Chromatin condensation does not impede nucleosome sliding by ISWI remodelers. Notably, ATP energy is used not only for remodeling but also for enzyme mobility and to prevent solidification of chromatin. A ‘monkey-bar’ model rationalizes the findings.