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Faithful Estimation Of Dynamics Parameters From Cpmg Relaxation Dispersion Measurements, Evgueni Kovriguine, James G. Kempf, Michael J. Grey, J. Patrick Loria

Chemistry Faculty Research and Publications

This work examines the robustness of fitting of parameters describing conformational exchange (k_ex, p_a/b, and Δω) processes from CPMG relaxation dispersion data. We have analyzed the equations describing conformational exchange processes for the intrinsic inter-dependence of their parameters that leads to the existence of multiple equivalent solutions, which equally satisfy the experimental data. We have used Monte-Carlo simulations and fitting to the synthetic data sets as well as the direct 3-D mapping of the parameter space of k_ex, p_a/b, and Δω to quantitatively assess …