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 dynamics simulations. The force field faithfully models the crystallographic structures of both valinomycin and the potassium complex. Isolated molecule simulations at 100 K and temperatures between 293 and 370 K are reported for both valinomycin and the potassium complex. In these simulations a stochastic thermal bath is used as a first approximation to including solvent interactions. Simulations of uncomplexed valinomycin yield the experimental dipole moment of the molecule in carbon tetrachloride. Structural and dynamical properties of the systems studied are presented and discussed.