Molecular Dynamics-Assisted Optimization of Protein NMR Relaxation Analysis
 

Molecular Dynamics-Assisted Optimization of Protein NMR Relaxation Analysis

NMR relaxation analysis of the mobile residues in globular proteins is sensitive to the form of the experimentally fitted internal autocorrelation function, which is used to represent that motion. Different order parameter representations can precisely fit the same set of ^(15)N R(1), R(2), and heteronuclear NOE measurements while yielding significantly divergent predictions of the underlying autocorrelation functions, indicating the insufficiency of these experimental relaxation data for...

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