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  • Informatické kolokvium 10.12. Pushing the limits in automated NMR structure determination

    Informatické kolokvium 10.12. 2019, 14:00 posluchárna D2
    doc. RNDr. Tomáš Brázdil, Ph.D., FI MU
    Pushing the limits in automated NMR structure determination
    Abstrakt: Nuclear Magnetic Resonance (NMR) spectroscopy is a technique for
    determining the structural and dynamic properties of molecules. NMR relies on
    properties of certain atomic nuclei that, when placed in a strong magnetic
    field, resonate at characteristic frequencies. NMR spectroscopy generates
    complex data whose analysis is a laborious task and the road to NMR structure is
    generally a long one. The chief barrier is that existing methodologies require a
    significant amount of spectrometer time (several weeks), and effort by a trained
    expert (up to several months). So fully automatic methods for NMR structure
    determination are in demand.

    In my talk, I will concentrate on the problem of assigning given resonant
    frequencies (chemical shifts) from NMR spectra to the nuclei of a protein. Our
    attempts at solving this demanding problem comprise both machine learning as
    well as elementary graph theoretic methods. I will start with the machine
    learning problem of predicting an amino acid type based on a given set of
    chemical shifts. Consequently, I will show how such a prediction can be
    incorporated into an algorithm for complete assignment of chemical shifts to
    atoms in a protein using, among other methods, simple graph algorithms. I will
    also present open problems and deficiencies of our current method which is still
    under development.

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