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@proceedings{800079, author = {Přecechtělová, Jana and Novak, Petr and Sklenář, Vladimír}, language = {eng}, title = {Calculation of 13C chemical shifts in Pseudoknot}, year = {2008} }
TY - CONF ID - 800079 AU - Přecechtělová, Jana - Novak, Petr - Sklenář, Vladimír PY - 2008 TI - Calculation of 13C chemical shifts in Pseudoknot N2 - Chemical shift is a source of valuable structural information. However, its dependence on multiple electronic and geometric factors makes the prediction of chemical shifts rather difficult. As a result, structure determination has been dominated by the use of NOEs (Nuclear Overhauser Effect) and J-couplings, with chemical shifts playing a lesser role.nevertheless, computational advances as well as fast expansion of biomolecular chemical shift databases speeded up the progress in chemical shift prediction. A method for rapid and accurate calculation of 1H, 13C, and 15N chemical shifts in proteins has been developed by Wishart et al., and it is now used on a routine basis. For nucleic acids, a similar procedure has been worked out by Wijmenga et al.~[2] for 1H but there is no alternative available for 13C yet. We would like to make up for the deficiency, employing RNA pseudoknot as a structure of choice to compare the predicted and experimental 13C chemical shifts, respectively. ER -
PŘECECHTĚLOVÁ, Jana, Petr NOVAK a Vladimír SKLENÁŘ. \textit{Calculation of 13C chemical shifts in Pseudoknot}. 2008.
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