RT Journal Article
T1 A geometrical parametrization of C1′-C5′ RNA ribose chemical shifts calculated by density functional theory
A1 Suardíaz Delrío, Reynier
A1 Sahakyan, Aleksandr
A1 Vendruscolo, Michele
AB It 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 acids
PB American Institute of Physics
SN 0021-9606
YR 2013
FD 2013
LK https://hdl.handle.net/20.500.14352/92512
UL https://hdl.handle.net/20.500.14352/92512
LA eng
NO Reynier 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/10.1063/1.4811498
NO Erasmus-Mundus Program
NO Darwin College
NO Schlumberger Cambridge Research
DS Docta Complutense
RD 13 abr 2025