scholarly journals TRACT revisited: an algebraic solution for determining overall rotational correlation times from cross-correlated relaxation rates

2021 ◽  
Vol 75 (8-9) ◽  
pp. 293-302
Author(s):  
Scott A. Robson ◽  
Çağdaş Dağ ◽  
Hongwei Wu ◽  
Joshua J. Ziarek
Keyword(s):  
Algebraic Solution ◽  
Relaxation Rates ◽  
Correlation Times ◽  
Rotational Correlation Times ◽  
Rotational Correlation

scholarly journals An algebraic solution for determining overall rotational correlation times from cross-correlated relaxation rates

2021 ◽  
Author(s):  
Scott A. Robson ◽  
Joshua J. Ziarek
Keyword(s):  
Chemical Exchange ◽  
Rotational Correlation Time ◽  
Algebraic Solution ◽  
Relaxation Rates ◽  
Molecular Weights ◽  
Exchange Processes ◽  
Potential Sources ◽  
Rotational Correlation Times ◽  
Relaxation Experiments ◽  
Rotational Correlation

SummaryAn accurate rotational correlation time is critical for quantitative analysis of fast timescale NMR dynamics. As molecular weights increase, the classic derivation using transverse and longitudinal relaxation rates becomes increasingly unsuitable due to the non-trivial contribution of dipole-dipole and chemical exchange processes. Derivation using cross-correlated relaxation experiments, such as TRACT, overcome these limitations but are erroneously calculated in at approximately 50% of the citing literature. The goals of this study are to 1) investigate the potential sources of the error, 2) provide an algebraic solution, and 3) highlight that future inaccuracies can be minimized by requiring publication of sufficient raw data and computational routes for re-evaluation.

Molecular Dynamics in the System Methanol-Dimethylsulphoxide

1994 ◽  
Vol 49 (12) ◽  
pp. 1131-1135
Author(s):  
R. Ludwig ◽  
M. D. Zeidler ◽  
T. C. Farrar
Keyword(s):  
Coupling Parameter ◽  
Coupling Constants ◽  
Methanol Molecule ◽  
Proton Relaxation ◽  
Relaxation Rates ◽  
Correlation Times ◽  
Quadrupole Coupling ◽  
Rotational Correlation Times ◽  
Nmr Proton Relaxation ◽  
Rotational Correlation

Abstract NMR proton relaxation rates of normal and oxygen-17 enriched m ethanol-d3 in a mixture of 71 mol% methanol and 29 mol% dimethylsulphoxide-d6 (DMSO) were measured as a function of temperature between 298 and 158 K. From these data rotational correlation times of the methanol molecule in the mixture and the oxygen-proton dipolar spin-lattice coupling parameter were ob­tained. The latter parameter is considerably smaller than the one obtained from neutron diffraction studies of the molecular geometry of methanol. Additionally, deuteron and oxygen-17 relaxation rates were measured over the same temperature range. Using the rotational correlation times obtained from the oxygen-17 induced proton relaxation rates, the quadrupole coupling constant for deuterium was derived; it shows a temperature dependence. Application of the Poplett relation yielded the oxygen-17 quadrupole coupling constants, so that oxygen correlation times could be obtained. Comparison of deuteron and oxygen correlation times indicates that the reorientation of the methanol molecule in the methanol/DMSO mixture is anisotropic.

Effective rotational correlation times of proteins from NMR relaxation interference

2006 ◽  
Vol 178 (1) ◽  
pp. 72-76 ◽  
Author(s):  
Donghan Lee ◽  
Christian Hilty ◽  
Gerhard Wider ◽  
Kurt Wüthrich
Keyword(s):  
Nmr Relaxation ◽  
Correlation Times ◽  
Rotational Correlation Times ◽  
Rotational Correlation
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