Title :
Evolutionary approach to NOE paths assignment in RNA structure elucidation
Author :
Blazewicz, Jacek ; Szachniuk, Marta ; Wojtowicz, Adam
Author_Institution :
Inst. of Bioorganic Chem., Polish Acad. of Sci., Poznan, Poland
Abstract :
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.
Keywords :
NMR spectroscopy; biological NMR; biology computing; genetic algorithms; macromolecules; molecular biophysics; nuclear Overhauser effect; organic compounds; 2D-NOESY spectra; NOE path assignment; RNA molecules; RNA tertiary structure elucidation; anomeric region; aromatic region; automatic design; computational test; enumerative procedure; evolutionary algorithm; genetic algorithm; nuclear magnetic resonance spectroscopy; resonance assignment; simulated spectral data; Algorithm design and analysis; Chemistry; DNA; Magnetic analysis; Molecular biophysics; Nuclear magnetic resonance; Proteins; RNA; Raman scattering; Spectroscopy;
Conference_Titel :
Computational Intelligence in Bioinformatics and Computational Biology, 2004. CIBCB '04. Proceedings of the 2004 IEEE Symposium on
Print_ISBN :
0-7803-8728-7
DOI :
10.1109/CIBCB.2004.1393955
