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.
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Translated fromIzvestiya Akademii Nauk Seriya Khimicheskaya, No. 11, pp. 2166–2173, November, 1998.
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Teplukhin, A.V., Malenkov, G.G. & Poltev, V.I. Atom-atom potential functions for simulation of DNA—counterion interaction in aqueous solution. Russ Chem Bull 47, 2098–2105 (1998). https://doi.org/10.1007/BF02494261
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DOI: https://doi.org/10.1007/BF02494261