Integral equations theory of liquid for studying of hydration of macromolecules

An efficient numerical algorithm for solving integral equations of the theory of liquid in the RISM approximation for infinitely diluted solution of macromolecules with a large number of atoms is proposed. The algorithm is based on applying the non-stationary iterative methods for solving systems of linear algebraic equations. Using this technique we have calculated the solvent-solute atom-atom correlation functions for short fragment of DNA duplex of varying length in aqueous solution.