Incorporation of Internal Motion in NMR Refinements Based on NOESY Data
One promising way of carrying out the final refinements for solution structures of proteins and nucleic acids involves an automated fitting of the observed NOESY peak intensities to those calculated from a multi-spin relaxation model. We have previously discussed how simulated annealing procedures could be used to carry out such calculations (Yip and Case, J. Magn. Reson. 83, 643–648 (1989)). We now extend this initial model to allow discrete jump models of internal motions (assumed to be uncoupled from overall rotational diffusion), and compare these results to those from static models or effective order parameters. Preliminary results for plastocyanin suggest that this level of theory will be sufficiently accurate in many cases to be used as a basis for structural refinement.
KeywordsSpectral Density Internal Motion Rotational Diffusion Nuclear Overhauser Effect Jump Rate
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