A MOLECULAR-DYNAMICS STUDY OF VALINOMYCIN AND THE POTASSIUM-VALINOMYCIN COMPLEX

An adapted AMBER force field for valinomycin is presented and used to study valinomycin and its potassium complex in a series of molecular d ynamics simulations. The force field faithfully models the crystallogr aphic structures of both valinomycin and the potassium complex. Isolat ed molecule simulations at 100 K and temperatures between 293 and 370 K are reported for both valinomycin and the potassium complex. In thes e simulations a stochastic thermal bath is used as a first approximati on to including solvent interactions. Simulations of uncomplexed valin omycin yield the experimental dipole moment of the molecule in carbon tetrachloride. Structural and dynamical properties of the systems stud ied are presented and discussed.