Atom-atom potential functions for simulation of DNA - counterion interaction in aqueous solution

Authors
Teplukhin, AV Malenkov, GG Poltev, VI
Citation
Av. Teplukhin et al., Atom-atom potential functions for simulation of DNA - counterion interaction in aqueous solution, RUSS CHEM B, 47(11), 1998, pp. 2098-2105
Citations number
29
Categorie Soggetti
Chemistry
Journal title
RUSSIAN CHEMICAL BULLETIN
ISSN journal
10665285 → ACNP
Volume
47
Issue
11
Year of publication
1998
Pages
2098 - 2105
Database
ISI
SICI code
1066-5285(199811)47:11<2098:APFFSO>2.0.ZU;2-P
Abstract
A system of atom-atom potential functions for computer simulation of aqueou s 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 re sults of ob initio calculations carried out by other authors.