The ubiquity of aqueous solutions in contact with charged surfaces and the realization that
the molecular-level details of water–surface interactions often determine interfacial functions …

Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …

We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated
fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell …

The late endosomes/endo‐lysosomes of vertebrates contain an atypical phospholipid,
lysobisphosphatidic acid (LBPA)(also termed bis [monoacylglycero] phosphate [BMP]) …

Molecular simulations can elucidate atomistic-level mechanisms of key biological
processes, which are often hardly accessible to experiment. However, the results of the …

Electronic polarization effects play an important role in the interactions of charged species in
biologically relevant aqueous solutions, such as those involving salt ions, proteins, nucleic …

prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …

Cholesterol is a central building block in biomembranes, where it induces orientational
order, slows diffusion, renders the membrane stiffer, and drives domain formation. Molecular …

The formation of transient pores in their membranes is a well-known mechanism of
permeabilization of cells exposed to high-intensity electric pulses. However, the formation of …

In this study, we report lubrication properties of physisorbed zwitterionic bottlebrush
polymers in the presence of multivalent ions using the surface force apparatus. Unlike …