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.
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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 Faculties and Schools > Faculty of Science > School of Natural Sciences |
| Research Centres and Institutes: | Structural Molecular Biology, Institute of (ISMB) |
| Depositing User: | Administrator |
| Date Deposited: | 13 May 2016 10:03 |
| Last Modified: | 02 Aug 2023 17:23 |
| URI: | https://eprints.bbk.ac.uk/id/eprint/15166 |
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