Analytical Chemistry

Analysing binding stoichiometries in NMR titration experiments using Monte Carlo simulation and resampling techniques

Authors

Abstract

The application of Monte Carlo simulation and resampling techniques to analyse possible binding stoichiometries in NMR titration experiments is presented. Four simulated NMR titration experiments having complex species with 1:1, 2:1 and 1:2 stoichiometries were each analysed using a 1:1, 2:1/1:1, 1:1/1:2 and a 2:1/1:1/1:2 model as implemented in SupraFit. Each best-fit model was inspected using Monte Carlo simulation (MC), Cross Validation (CV) and a new protocol termed Reduction Analysis (RA). The results of the statistical post-processes were used to calculate characteristic descriptors that are the base of the judgment for both, the models and individual stability constants. The results indicate promising approaches to correctly identify 1:1, 2:1/1:1 and 1:1/1:2 models, however with some limitations in case of the 2:1/1:1/1:2 model. All simulations and post-processing protocols were performed with the newly presented SupraFit.

Content

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Supplementary material

Thumbnail image of suprafit_monte_supplement.pdf
Additional material to "Analysing binding stoichiometries in NMR titration experiments using Monte Carlo simulation and resampling techniques"
PDF file containing additional charts to illustrate the results of the proposed protocols

Supplementary weblinks

Raw data deposited at Zenodo
Repository of the raw data and SupraFit binaries (for Windows, Linux and macOS) for the research article: Analysing binding stoichiometries in NMR titration experiments using Monte Carlo simulation and resampling techniques