Publication details

Prediction of C-13 chemical shifts in nucleic acids


NOVÁK Petr SKLENÁŘ Vladimír FIALA Radovan

Year of publication 2009
Type Conference abstract
MU Faculty or unit

Faculty of Science

Description Chemical shifts are sensitive probes of biomolecular structure. A necessary first step in the studies of chemical shifts in relation to the biomolecular structure is establishing a reliable procedure of calculating the chemical shifts for known structural elements. Chemical shifts were calculated for 13C in nucleic acid bases. The structural dependent part of the 13C chemical shifts was calculated as a sum of the following contributions: ring current shift and magnetic anisotropy (calculated by program NUCHEMICS), and electric field effect (calculated by program MOLMOL). The calculated shifts were added to the experimental shift values of free dNTP which are assumed to be devoid of the effects of stacking and base-pairing interactions. Tight correlation with the experimental shift data were observed for well defined regions of the molecules, especially for double helices. Larger errors in less regular regions can be ascribed partially to inaccurate structural information and in part to deficiencies in the method used to calculate the chemical shifts.
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