Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
1998-04-16
Physics
Condensed Matter
Soft Condensed Matter
9 pages, RevTeX, 9 pages of ps figures, accepted for publications in JCP
Scientific paper
10.1063/1.476704
We propose an efficient numerical algorithm for solving integral equations 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 nonstationary iterative methods for solving systems of linear algebraic equations. We calculate the solvent-solute atom-atom correlation functions for a fragment of the B-DNA duplex d(GGGGG).d(CCCCC) in infinitely dilute aqueous solution. The obtained results are compared with available experimental data and results from computer simulations.
Dawson Kenneth A.
Gorelov A. V.
Kuznetsov Yu. A.
Polozov R. V.
Tikhonov D. A.
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