Conformational Dependence of 31P Chemical Shift Tensors in Nucleic Acids
| Název česky | Konformacni zavislost tenzoru 31P chemickeho posunu v nukleovych kyselinach |
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| Autoři | |
| Rok publikování | 2007 |
| Druh | Konferenční abstrakty |
| Fakulta / Pracoviště MU | |
| Citace | |
| Popis | NMR parameters of the phosphorus atom in nucleic acids were subject of theoretical investigations in late 70s and 80s using semi-empirical or ab-initio CHF approach. The complexity of studied systems and results were limited by the computational power and theoretical background available at the time. We will describe a detailed of the conformational dependence of 31P chemical shift tensors in RNA and DNA using up-to-date methodology. For the first time, the orientation of the phosphorus chemical shift tensors in all canonical and several non-canonical of the RNa and DNA sugar-phosphate backbone is investigated in detail as a function of torsion angles and solvent interactions. Several models are inspected with respect to their size and the patterns of the hydration shell. The results are compared to experimental data. |
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