Evolutionary approach to NOE paths assignment in RNA structure elucidation

Resonance assignment remains one of the hardest stages in RNA tertiary structure elucidation with the use of nuclear magnetic resonance spectroscopy. We propose an evolutionary algorithm being a tool for an automatic design of the procedure. NOE pathway, which determines the assignments, is constructed during an analysis of possible connections between resonances within aromatic/anomeric region of 2D-NOESY spectra. Computational tests demonstrate the performance of the genetic algorithm in comparison with the enumerative procedure applied for the experimental and simulated spectral data for RNA molecules.