Probing interactions between uranyl ions and lipid membrane by molecular dynamics simulation

Uranium is harmful to human health due to its radioactivity and toxicity. The cellular penetration of uranyl ion ( UO 2 2 + ) involves its interactions with membranes. Herein, we investigated the interactions between UO 2 2 + ions and a bilayer lipid membrane, composed of 1-palmitoyl-2-oleoyl-glycerophosphoethanolamine (POPE), using molecular dynamics simulation. By presenting an atomic view of interactions between UO 2 2 + and the head group of POPE, we further investigated the dynamic consequences of uranyl binding and revealed the immobilization effect on the lipid molecules. This study provides insights into the mechanism of UO 2 2 + toxicity towards membranes in biological systems.