Calculation of the Dependence of Homo- and Heteronuclear 3J and 2J Scalar Couplings for the Determination of the 2′-Hydroxy Conformation in RNA
Angewandte Chemie International Edition
Packing a punch: The 2′-hydroxy group has a strong effect on the structural and dynamic properties of RNA and DNA, and governs the hydration of the RNA minor groove. The conformation of this group was previously investigated using NOEs and 2J(C2′,OH2) and 3J(C1′/C3′/H2′,OH2) couplings at low temperature in water. In the present study, ab initio calculations were used to derive appropriate Karplus-like equations for the couplings.