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 …

Exascale supercomputers have opened the door to dynamic simulations, facilitated by AI/ML
techniques, that model biomolecular motions over unprecedented length and time scales …

Biological ion channels usually conduct the high-flux transport of 107~ 108 ions· s− 1;
however, the underlying mechanism is still lacking. Here, by applying the KcsA potassium …

Understanding protein function would be facilitated by direct, real-time observation of
chemical kinetics in the atomic structure. The selectivity filter (SF) of the K+ channel provides …

We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease
(Mpro) inhibitors whose potency ranges from mM for the initial non-covalent ligands to sub …

Water molecules within biological ion channels are in a nanoconfined environment and
therefore exhibit behaviors which differ from that of bulk water. Here, we investigate the …

Ion channels are expressed in almost all living cells, controlling the in-and-out
communications, making them ideal drug targets, especially for central nervous system …

Buried charged residues play important roles in the modulation of protein stabilities and
conformational dynamics and make crucial contributions to protein functions. Considering …

Potassium channels are responsible for the selective yet efficient permeation of potassium
ions across cell membranes. Despite many available high-resolution structures of potassium …

Polarizability, or the tendency of the electron distribution to distort under an electric field,
often depends on the local chemical environment. For example, the polarizability of a …