Publication details
Geometrical and Electronic Structure Variability of the Sugar-phosphate Backbone in Nucleic Acids
| Authors | |
|---|---|
| Year of publication | 2008 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Physical Chemistry B |
| MU Faculty or unit | |
| Citation | |
| Field | Biophysics |
| Keywords | Molecular dynamics; force field; quantum chemistry; nucleic acids |
| Description | Quantum chemistry was used to describe alpha/gamma energetics and to access Amber force field parm99 and parmbsc0. This was tested on two models systems: SPM consisting of a sugar and methyl group linked through a phosphodiester bond and SPSOM consisting of two deoxyribose residues (without the bases) connected via a phosphodiester bond. A comparison of the ab initio data with the ff99 potential energy surface clearly reveals an incorrect ff99 force-field description in the regions where the gamma torsion is in the trans conformation. |
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