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**[tickets-support:#4] 4-State ligand binding - relaxation dispersion analysis**
**Status:** open
**Release:** 4.2
**Created:** Wed Feb 19, 2025 05:54 PM UTC by Ana Clara Granja
**Last Updated:** Wed Feb 19, 2025 05:54 PM UTC
**Owner:** nobody
Hello,
I have a set of concentration-dependent 1H-RD-CPMG experiments, with one CPMG
experiment conducted for each concentration of the ligand. I am interested in
globally fitting a 4-state ligand binding model, where conformational selection
and induced fit are interconnected in a cycle, to the relaxation dispersion
curves using the Bloch–McConnell equation in order to determine the kinetic
constants of the model.
Would it be possible to implement a routine to perform this type of analysis in
relax?
For reference for the type of analysis I'm trying to do is described here:
https://doi.org/10.1073/pnas.2317747121 . In this study, use an approximation
assuming that the on-rate constants of the two pathways are identical. However,
since this is not a general case, it would be ideal to work with the model
without applying this approximation.
Additionally, they use grid search strategy to improve initial value selection
to the fitting, it would be very helpful if this could also be implemented.
Thank you in advance for your time and consideration.
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