FREE-ENERGIES FOR ASSOCIATION OF CS-CROWN-6 IN WATER - A MOLECULAR-DYNAMICS STUDY INCLUDING COUNTER IONS( TO 18)

Molecular dynamics simulations have been performed to obtain free ener gy profiles, for the association of Cs+ to 18-crown-6 in water. This i s the first study of cation-crown ether interactions in aqueous soluti ons that explicitly includes the counter ion. This work also provides the first quantitative measurement of the influence of the counter ion on the Cs+: 18-crown-6 complex potential of mean force and the relate d thermodynamic properties. Our results illustrate the validity of the potential function and the power of the molecular dynamics approach t o the study of of cation-crown ether interactions in aqueous solutions .