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The spectroscopic signatures of excess protons in HCl solutions are studied by ab initio simulations and THz experiments. Two contributions beyond the normal-mode scenario are identified that reflect proton-waiting and proton-transfer processes.

The basement membrane stiffness is shown to be a more dominant determinant than pore size in regulating cancer cell invasion, metastasis formation and patient survival. This stiffness is now known to be affected by the ratio of netrin-4 to laminin, with more netrin-4 leading to softer basement membranes.

Molecular isomerization in solution is dependent on coupling of solute and solvent via memory-dependent friction. Here, by applying memory kernel extraction to molecular dynamics simulations, the authors demonstrate the role of friction in determining isomerization kinetics.

The ionic conductivity of an aqueous electrolyte has a great impact on the performance of devices such as batteries. Here, the authors advance our understanding by showing that a high macroscopic conductivity originates from the large-amplitude sub-picosecond motions of ions on a molecular scale.

DNA origami can be used to control the movement of nanoscale assemblies. Here the authors construct multiple-micrometer-long hollow DNA filaments through which DNA pistons move with micrometer-per-second speeds.

Protein-bound water clusters play a key role for proton transport and storage in molecular biology. Here, the authors show by simulations and experiments that the orientation of non-spherical protonated water clusters in bacteriorhodopsin is unveiled by polarization-resolved infrared spectroscopy.

Molecular dynamics simulations show that the flow of water through carbon nanotubes can be enhanced by exciting the phonon modes of the nanotube.

Glycolipids are commonly found in densely stacked biological membranes, which show unusually strong self-cohesion compared to phospholipid membranes. Here, the authors attribute this phenomenon to the lack of long-range repulsion between glycolipid membranes, a consequence of the headgroup architecture.

Iron-sulfur clusters are essential components of many proteins and are assembled in a hierarchical pathway. Tah18 is a diflavin reductase that transfers electrons to the [2Fe-2S] cluster of Dre2 in an early step of iron-sulfur cluster biogenesis in the cytoplasm of eukaryotes.

DNA polymerases contain two cysteine-rich metal binding motifs (CysA and CysB), which have been assigned as zinc-ion binding sites by structural studies. A combination of biochemical and spectroscopic techniques reveal that the CysB site of yeast B-family polymerases binds a [4Fe-4S] cluster that is essential for polymerase function.

Phytochromes regulate plant growth by sensing far-red light through the photoisomerization of their protein-bound chromophores. In the phytochrome Agp2, it has now been demonstrated that ultrafast proton-transfer occurs from the chromophore to a protein–water network before photoisomerization, inducing protein changes on the ultrafast timescale. These protein changes develop further on longer timescales, resulting in an activated protein conformation.

Phage capsids modified with spatially defined patterns of host cell ligands can act as multivalent binders for the influenza A virus to prevent viral infection.

Daniel Friedrich et al. show that reversible proton translocation occurs in the dark–state of bacteriorhodopsin, involving the retinal Schiff base and D85 exchanging protons with H₂O. They find evidence of an active site proton cage and possible proton transfer via R82.

Single-atom catalysts (SACs) are highly promising materials for applications such as electrocatalytic water splitting, but coordination geometries around catalyst centers remain the subject of debate. Here, the authors use spin-polarized ab initio molecular dynamics simulations to compare the aqueous reactivities of iron porphyrin and iron pyridine SACs embedded in graphene, and predict the interfacial water dissociative adsorption mechanism under a moderate electric field for an iron porphyrin SAC.

What do a rock in a river, a red blood cell in our body and the electrodes inside a car battery have in common? Charged surfaces in contact with water. Although a unified approach to study such a variety of systems is not available yet, the current understanding — even with its limitations — paves the road to the development of new concepts and techniques.

Halide ions are present in the Earth’s atmosphere, but for the important case of fully or partially saturated water vapor it is not clear whether these ions are hydrated, i.e. surrounded by an adsorbed water layer, or not. Here, the authors combine four different equilibrium and non-equilibrium molecular dynamics simulation protocols to study the evaporation energetics and kinetics of a chloride ion from liquid water.

How friction in liquids emerges from conservative forces between atoms is currently not well-understood, but it is a crucial parameter for dynamic processes in liquid matter. Here, the authors combine frequency-resolved simulation data with theory to show that the friction felt by a single molecule occurs abruptly below a certain frequency.