| Автор | José L F Abascal |
| Автор | Juan Carlos Gil Montoro |
| Дата выпуска | 2000-02-28 |
| dc.description | The aim of the present work is to characterize by computer simulation the free-energy difference between B- and Z-DNA in saline solutions. We use a new scheme to rigorously calculate the electrostatic contribution and we use it to test the theoretical predictions for a so-called `empty' DNA model (a set of charged hard spheres placed at the phosphate positions). The ions are considered as charged spheres in a continuum medium of dielectric constant equal to that of water. Also, we investigate the total free-energy difference for three different models differing exclusively in the degree of definition of the molecular shape. The comparison against experimental data shows that a precise shape is not required to give acceptable results. Finally, we use a simple grooved primitive model to study the effect of the ionic size and the ionic charges. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Computer simulation results for the free-energy difference between B-DNA and Z-DNA |
| Тип | paper |
| DOI | 10.1088/0953-8984/12/8A/343 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 12 |
| Первая страница | A327 |
| Последняя страница | A332 |
| Аффилиация | José L F Abascal; Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, E-28040, Spain |
| Аффилиация | Juan Carlos Gil Montoro; Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, E-28040, Spain |
| Выпуск | 8A |
