UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Two-Dimensional NMR Lineshape Analysis

Waudby, CA; Ramos, A; Cabrita, LD; Christodoulou, J; (2016) Two-Dimensional NMR Lineshape Analysis. Scientific Reports , 6 , Article 24826. 10.1038/srep24826. Green open access

[thumbnail of Waudby 2016 Sci Rep.pdf] Text
Waudby 2016 Sci Rep.pdf - Published Version

Download (2MB)

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.

Type: Article
Title: Two-Dimensional NMR Lineshape Analysis
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1038/srep24826
Publisher version: http://dx.doi.org/10.1038/srep24826
Language: English
Additional information: This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > Div of Biosciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > Div of Biosciences > Structural and Molecular Biology
URI: https://discovery.ucl.ac.uk/id/eprint/1489798
Downloads since deposit
120Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item