Publication details

Conformational Dependence of 31P Chemical Shift Tensors in Nucleic Acids

Authors

PRECECHTELOVA Jana MUNZAROVÁ Markéta SKLENÁŘ Vladimír

Year of publication 2007
Type Conference abstract
MU Faculty or unit

Faculty of Science

Citation
Description 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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