Informace o publikaci
Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculation
| Název česky | Vliv parametrů iontů na výpočet molekulové dynamiky a/nebo volné energie |
|---|---|
| Autoři | |
| Rok publikování | 2005 |
| Druh | Článek ve sborníku |
| Konference | Workshop on Modelling interactions in Biomolecules II |
| Fakulta / Pracoviště MU | |
| Citace | |
| Obor | Biofyzika |
| Klíčová slova | molecular dynamics simulations; human telomere; free energy |
| Popis | Molecular modeling studies of DNA quadruplexes by means of several computational approaches including ns-scale MD simulation, Locally Enhanced Sampling and MM-PBSA. Simple model of ion description influences entire potential energy surface and may shift the molecule from experimental geometry. A lot of attention should be paid to force-field adjustment in order to reach true picture of the structure. |
| Související projekty: |