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Updated: Sep 7, 2025

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
Published on: April 19, 2021
MA'AT: A Web-Based Application to Determine Rotamer Population Distributions in Solution from Nuclear Magnetic
Reagan J Meredith1, Luke Sernau1, Anthony S Serianni1
1Department of Chemistry and Biochemistry,University of Notre Dame, Notre Dame, Indiana 46556-5670, United States.
Abstract:
A hybrid experimental-computational method to determine conformational equilibria of molecules in solution has been developed based on the use of redundant nuclear magnetic resonance (NMR) spin-spin coupling constants (spin-couplings; J-couplings), density functional theory (DFT) calculations, and circular statistics. The mathematics that underpins the method, known as MA'AT analysis, is presented, and key components of a computer program that applies this algorithm are discussed. The method was tested using single-state and multi-state models to identify the factors required to obtain reliable results, to establish the limitations of the method, and to highlight techniques to evaluate the uniqueness of solution.
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