A geometrical parametrization of C1′-C5′ RNA ribose chemical shifts calculated by density functional theory

Suardíaz Delrío, ReynierSahakyan, AleksandrVendruscolo, Michele2024-01-112024-01-112013Reynier Suardíaz, Aleksandr B. Sahakyan, Michele Vendruscolo; A geometrical parametrization of C1′-C5′ RNA ribose chemical shifts calculated by density functional theory. J. Chem. Phys. 21 July 2013; 139 (3): 034101. https://doi.org/10.1063/1.48114980021-960610.1063/1.4811498https://hdl.handle.net/20.500.14352/92512It has been recently shown that NMR chemical shifts can be used to determine the structures of proteins. In order to begin to extend this type of approach to nucleic acids, we present an equation that relates the structural parameters and the 13C chemical shifts of the ribose group. The parameters in the equation were determined by maximizing the agreement between the DFT-derived chemical shifts and those predicted through the equation for a database of ribose structures. Our results indicate that this type of approach represents a promising way of establishing quantitative and computationally efficient analytical relationships between chemical shifts and structural parameters in nucleic acidsengAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/A geometrical parametrization of C1′-C5′ RNA ribose chemical shifts calculated by density functional theoryjournal article1089-7690https://doi.org/10.1063/1.4811498open access544Chemical analysisChemical shiftNucleic acidsCiencias23 Química