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Default Geometric approximation: a new computational approach to characterize protein dynamics from NMR adiabatic relaxation dispersion experiments.

Geometric approximation: a new computational approach to characterize protein dynamics from NMR adiabatic relaxation dispersion experiments.

Related Articles Geometric approximation: a new computational approach to characterize protein dynamics from NMR adiabatic relaxation dispersion experiments.

J Am Chem Soc. 2016 May 26;

Authors: Chao FA, Byrd RA

Abstract
A new computational strategy is reported that provides a fast approximation of numerical solutions of differential equations, in general. The method is demonstrated with the analysis of NMR adiabatic relaxation dispersion experiments to reveal biomolecular dynamics. When an analytical solution to the theoretical equations describing a physical process is not available, the new approach can significantly accelerate the computational speed of the conventional numerical integration up to 105 times. NMR adiabatic relaxation dispersion experiments, enhanced with optimized proton-decoupled pulse sequences, although extremely powerful, have previously been refractory to quantitative analysis. Both simulations and experimental validation demonstrate detectable "slow" (?s-ms) conformational exchange rates from 102 sec-1 to 105 sec-1. This greatly expanded timescale range enables characterization of a wide array of conformational fluctuations for individual residues, which correlate with biomolecular function and were previously inaccessible. Moreover, the new computational method can be potentially generalized for analyzing new types of relaxation dispersion experiments to characterize the various dynamics of biomolecular systems.


PMID: 27225523 [PubMed - as supplied by publisher]



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