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1 Bulletin of the Polish Academy of Sciences. Technical Sciences

1 2004

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Evolutionary algorithm for a reconstruction of NOE paths in NMR spectra of RNA chains

Błażewicz J., Szachniuk M., Wojtowicz A.

Bulletin of the Polish Academy of Sciences. Technical Sciences

2004

Vol. 52, nr 3

221-230

Resonance-assignment remains one of the hardest stages in RNA tertiary structure determination with the use of Nuclear Magnetic Resonanse spectroscopy. We propose an evolutionary algorithm being a tool for an automatization of the procedure. NOE pathway, which determines the assignments, is constructed during an analysis of possible connections between resonances within aromatic and anomeric region of 2D-NOESY spectra resulting from appropriate NMR experiments. Computational tests demonstrate the performance of the evolutionary algorithm as compared with the exact branch-and-cut procedure applied for the experimental and simulated spectral data for RNA molecules.