Hydration of a B-DNA Fragment in the Method of Atom-atom Correlation Functions with the Reference Interaction Site Model Approximation
Soft Condensed Matter
2009-10-31 v1 Statistical Mechanics
Abstract
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.
Keywords
Cite
@article{arxiv.cond-mat/9804176,
title = {Hydration of a B-DNA Fragment in the Method of Atom-atom Correlation Functions with the Reference Interaction Site Model Approximation},
author = {D. A. Tikhonov and R. V. Polozov and E. G. Timoshenko and Yu. A. Kuznetsov and A. V. Gorelov and K. A. Dawson},
journal= {arXiv preprint arXiv:cond-mat/9804176},
year = {2009}
}
Comments
9 pages, RevTeX, 9 pages of ps figures, accepted for publications in JCP