[Integral equations of the theory of liquid in the study of hydration of macromolecules]
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Updated: Oct 31, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Abstract:
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 interactive 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.
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