Atom-atom potential functions for simulation of DNA—counterion interaction in aqueous solution |
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| Authors: | A V Teplukhin G G Malenkov V I Poltev |
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| Institution: | (1) Institute of Mathematical Problems of Biology, Russian Academy of Sciences, 142292 Pushchino, Moscow Region, Russian Federation;(2) Institute of Physical Chemistry, Russian Academy of Sciences, 31 Leninsky prosp, 117915 Moscow, Russian Federation;(3) Institute of theoretical and Experimental Biophysics, Russian Academy of Sciences, 142292 Pushchino, Moscow Region, Russian Federation |
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| Abstract: | A system of atom-atom potential functions for computer simulation of aqueous solutions of DNA fragments and counterions was
developed. Hydration of Na+, K+, and dimethyl phosphate (DMP−) ions was simulated by the Monte Carlo method. The obtained energy and structural characteristics of the solutions reproduce
well the experimental data and are in good agreement with the results ofab initio calculations carried out by other authors.
Translated fromIzvestiya Akademii Nauk Seriya Khimicheskaya, No. 11, pp. 2166–2173, November, 1998. |
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| Keywords: | potential functions computer simulation DNA ions solution hydration Monte Carlo method |
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