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

► Uranyl-POPE lipid interactions are probed by MD simulations. ► UO22+ ions are coordinated by one to three phosphoryl groups in POPE. ► Chloride ion interacts weakly with the UO22+ ion. ► Uranyl binding has an immobilization effect on lipids. ► UO22+ ion is toxic to membranes.