Water soluble bambusurils can bind and isolate inorganic anions in the center of the hydrophobic cavity, with high affinity and selectivity. This makes them appealing anion carriers and ion transporters for a wide range of biomedical applications, including in ion-channel diseases of the muscles, bones and brain. For understanding the bambusuril ion caging ability in aqueous media, molecular dynamics simulations, including free energy calculations are used. It is seen that the ion is hermetically sealed inside the cavity, as a result of a concerted action involving conformation and desolvation of both ion and bambusuril cavity. (C) 2017 Elsevier B.V. All rights reserved.