Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculation
| Title in English | Influence of Ion Parameters On Molecular Dynamics and/or Free Energy Calculatio |
|---|---|
| Authors | |
| Year of publication | 2005 |
| Type | Article in Proceedings |
| Conference | Workshop on Modelling interactions in Biomolecules II |
| MU Faculty or unit | |
| Citation | |
| Field | Biophysics |
| Keywords | molecular dynamics simulations; human telomere; free energy |
| Description | 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. |
| Related projects: |