What is NMR TITAN?
TITAN is user-friendly software designed for the analysis of 2D NMR titration experiments. It stands out by accurately simulating and fitting chemical exchange processes in 2D experiments using a 'virtual spectrometer'. By doing this, TITAN can effectively resolve overlapping peaks, and can extract not just binding constants from your titration measurements, but can also determine the kinetics of binding, eliminating a major source of systematic errors. Moreover, TITAN can fit data to a variety of different binding mechanisms like dimerization, competitive binding, induced fit or conformational selection.
TITAN software is specifically tailored for NMR 2D lineshape analysis of titration experiments, including quantum mechanical simulation of most common pulse sequences and an extensive selection of binding models. The streamlined user interface allows novice researchers to quickly gain insights from their titration experiments.
Why use NMR TITAN?
Conventional analyses of NMR titrations require peak positions to be picked at each spectrum in the titration series. The resulting chemical shift perturbations can then be fitted to binding isotherms to estimate binding affinities. In contrast, TITAN generates series of simulated spectra, within selected regions of interest (ROIs), based on the physically meaningful free and bound peak positions only. The apparent progressive movement of peaks across a titration then arises naturally as a consequence of the simulated chemical exchange processes.
ROIs can be selected to avoid peak overlaps, or multiple peaks can easily be fitted in a group together. The software then searches for optimal model parameters (i.e. the binding constant and dissociation rate) and free/bound peak positions and linewidths that best reproduce the experimentally-observed input spectra. TITAN conducts a global analyis across all selected peaks, to obtain a single binding constant and dissociation rate consistent with the entirety of your data. Advanced bootstrap and jackknife error analysis methods are included to ensure that users can extract meaningful insights from their data with accuracy and confidence.
The TITAN user base currently spans over 250 labs around the world and continues to grow! Check out the interactive map below to see who is using TITAN.