THE INFLUENCE OF CHARGE CALCULATION ON MOLECULAR-DYNAMICS SIMULATION OF ADENINE IN WATER

Molecular dynamics simulations of an aqueous solution of adenine have been performed using different methods of charge calculation to evalua te the influence of the values of the atomic charges on the dynamical results and to incorporate new information about the interaction betwe en adenine and water. Four sets of partial charges where computed usin g ab-initio methods: In all cases the hydration properties of adenine were similar. These results support the view that the simulations by m olecular dynamics, al least for the regime of infinite dilution, are n ot sensitive with respect to the different sets of partial charges use d. A net hydrophobic behavior of the adenine molecule, on the water wa s observed.