BIROn - Birkbeck Institutional Research Online

    Two-dimensional NMR lineshape analysis

    Waudby, C.A. and Ramos, A. and Cabrita, Lisa and Christodoulou, John (2016) Two-dimensional NMR lineshape analysis. Scientific Reports 6 , p. 24826. ISSN 2045-2322.

    [img]
    Preview
    Text
    15166.pdf - Published Version of Record
    Available under License Creative Commons Attribution.

    Download (2MB) | Preview

    Abstract

    NMR titration experiments are a rich source of structural, mechanistic, thermodynamic and kinetic information on biomolecular interactions, which can be extracted through the quantitative analysis of resonance lineshapes. However, applications of such analyses are frequently limited by peak overlap inherent to complex biomolecular systems. Moreover, systematic errors may arise due to the analysis of two-dimensional data using theoretical frameworks developed for one-dimensional experiments. Here we introduce a more accurate and convenient method for the analysis of such data, based on the direct quantum mechanical simulation and fitting of entire two-dimensional experiments, which we implement in a new software tool, TITAN (TITration ANalysis). We expect the approach, which we demonstrate for a variety of protein-protein and protein-ligand interactions, to be particularly useful in providing information on multi-step or multi-component interactions.

    Metadata

    Item Type: Article
    Keyword(s) / Subject(s): Biophysical chemistry, Drug screening, Software, Solution-state NMR
    School: Birkbeck Schools and Departments > School of Science > Biological Sciences
    Research Centre: Structural Molecular Biology, Institute of (ISMB)
    Depositing User: Administrator
    Date Deposited: 13 May 2016 10:03
    Last Modified: 06 Dec 2016 10:48
    URI: http://eprints.bbk.ac.uk/id/eprint/15166

    Statistics

    Downloads
    Activity Overview
    97Downloads
    94Hits

    Additional statistics are available via IRStats2.

    Archive Staff Only (login required)

    Edit/View Item Edit/View Item