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Predicting NMR Relaxation Rates in Anisotropically Tumbling Proteins through Networks of Coupled Rotators
Author(s) -
Nodet Gabrielle,
Abergel Daniel,
Bodenhausen Geoffrey
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200700732
Subject(s) - anisotropy , relaxation (psychology) , rotational diffusion , diffusion , chemistry , chemical physics , nuclear magnetic resonance , statistical physics , molecular physics , physics , computational physics , thermodynamics , optics , psychology , social psychology
We show that the prediction of 15 N relaxation rates in proteins can be extended to systems with anisotropic global rotational diffusion by using a network of coupled rotators (NCR), starting from a three‐dimensional structure. The relaxation rates predicted by this method are confronted in several examples with experiments performed by other groups. The NCR spectral density functions are compared with the results obtained from reduced spectral density mapping. The consequence of the timescales of internal motions on the predicted relaxation rates and the effects of the predicted local anisotropy—present only in the case of anisotropic overall tumbling—on dynamic parameters, are discussed.