An Algorithm for an Automatic NOE Pathways Analysis of 2D NMR Spectra of RNA Duplexes

Abstract

An algorithm is proposed to provide the tool for an automatic resonance assignment of 2D–NOESY spectra of RNA duplexes. The algorithm, based on a certain subproblem of the Hamiltonian path, reduces a number of possible connections between resonances within aromatic and anomeric region of 2D–NOESY spectra. Appropriate pathways between H6/H8 and H1′ resonances were obtained by subsequent implementation of experimental data as limiting factors. Predictive power of the algorithm was tested on both experimental and simulated data for RNA and DNA duplexes.