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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 (13)C 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.

Original publication

DOI

10.1063/1.4811498

Type

Journal article

Journal

J Chem Phys

Publication Date

21/07/2013

Volume

139

Keywords

Nucleosides, Nucleotides, Quantum Theory, RNA, Ribose