HYDRATION OF A B-DNA FRAGMENT IN THE METHOD OF ATOM-ATOM CORRELATION-FUNCTIONS WITH THE REFERENCE INTERACTION SITE MODEL APPROXIMATION

We propose an efficient numerical algorithm for solving integral equat ions of the theory of liquids in the reference interaction site model (RISM) approximation for infinitely dilute solution of macromolecules with a large number of atoms. The algorithm is based on applying the n onstationary iterative methods for solving systems of linear algebraic equations. We calculate the solvent-solute atom-atom correlation func tions for a fragment of the B-DNA duplex d(GGGGG).d(CCCCC) in infinite ly dilute aqueous solution. The obtained results are compared with ava ilable experimental data and results from computer simulations. (C) 19 98 American Institute of Physics.