The dissociation rate (k off) associated with ligand unbinding events from proteins is a
parameter of fundamental importance in drug design. Here we review recent major …

Many important protein functions are carried out through proton-coupled conformational
dynamics. Thus, the ability to accurately model protonation states dynamically has wide …

Solid-state nuclear magnetic resonance (ssNMR) methods can probe the motions of
membrane proteins in liposomes at the atomic level and propel the understanding of …

Molecular dynamics simulations have strongly matured as a method to study biomolecular
processes. Their validity, however, is determined by the accuracy of the underlying force …

Conspectus The interactions of hydrated ions with molecular and macromolecular solution
and interface partners are strong on a chemical energy scale. Here, we recount the foremost …

Volume-regulated anion channels (VRACs) are hexamers of LRRC8 proteins that are
crucial for cell volume regulation. N termini (NTs) of the obligatory LRRC8A subunit …

Owing to the increase of available computational capabilities and the potential for providing
a more accurate description, polarizable molecular dynamics force fields are gaining …

Fluoride is a natural antibiotic abundantly present in the environment and, in micromolar
concentrations, is able to inhibit enzymes necessary for bacteria to survive. However, as is …

Fluorine is an element renowned for its unique properties. Its powerful capability to modulate
molecular properties makes it an attractive substituent for protein binding ligands; however …

The flux of ions through a channel is most commonly regulated by changes that result in
steric occlusion of its pore. However, ion permeation can also be prevented by formation of a …