Artificial ion channels with ion permeability and selectivity comparable to their biological
counterparts are highly desired for efficient separation, biosensing, and energy conversion …

Zinc is a ubiquitous biological metal in all living organisms. The spatiotemporal zinc
dynamics in cells provide crucial cellular signaling opportunities, but also challenges for …

Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …

Lipid composition determines membrane properties, and cholesterol plays a major role in
this determination as it regulates membrane fluidity and permeability, as well as induces the …

Metal cations are indispensable components of the cellular machinery and are involved in
numerous essential tasks ranging from nucleic acid and protein structure stabilization to …

The seeming contradiction that K+ channels conduct K+ ions at maximal throughput rates
while not permeating slightly smaller Na+ ions has perplexed scientists for decades …

Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …

Knowledge of the hydration structure of Na+ and K+ in the liquid phase has wide ranging
implications in the field of biological chemistry. Despite numerous experimental and …

Cl− ions in aqueous solution have been investigated using density functional theory (DFT)
based Car-Parrinello (CP) molecular dynamics (MD) simulations. CPMD trajectories were …