ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and H β protons

Author(s):  
Emilia A. Lubecka ◽  
Adam Liwo
1985 ◽  
Vol 182 (1) ◽  
pp. 179-182 ◽  
Author(s):  
R. Kaptein ◽  
E.R.P. Zuiderweg ◽  
R.M. Scheek ◽  
R. Boelens ◽  
W.F. van Gunsteren

1983 ◽  
Vol 61 (4) ◽  
pp. 155-164 ◽  
Author(s):  
Brian D. Sykes

Selective illustrative applications of phosphorus-31 nuclear magnetic resonance spectroscopy to the study of protein structure and function are reviewed, including the enzymes alkaline phosphatase, myosin, actin, and glycogen phosphorylase.


Geophysics ◽  
2014 ◽  
Vol 79 (2) ◽  
pp. EN15-EN23 ◽  
Author(s):  
Elliot Grunewald ◽  
Rosemary Knight ◽  
David Walsh

Obtaining reliable estimates of hydrogeologic properties from nuclear magnetic resonance (NMR) measurements requires the ability to measure NMR relaxation parameters that are most sensitive to pore-scale geometry. Conventional surface NMR measurements of the free induction decay yield accurate estimates of the relaxation time parameter [Formula: see text], but it has been shown that this parameter can exhibit limited sensitivity to pore size and permeability. We evaluated an improved surface-NMR scheme that uses spin-echo signals to estimate the more robust and readily usable relaxation parameter [Formula: see text]. The acquisition methodology builds upon previous spin-echo schemes and incorporates robust phase-cycling procedures, which remove responses that can potentially interfere with the echo signals. A new two-stage linear inversion was used to derive quantitative estimates of [Formula: see text] with depth. The method was evaluated in two field experiments at sites in the central and western United States. At one site, NMR logging measurements in a nearby borehole provided the first opportunity to compare [Formula: see text]-values estimated by surface NMR to [Formula: see text]-values determined from the logging data. The surface and logging results showed very close agreement at depths where [Formula: see text] is long, but echoes cannot be detected from depths where [Formula: see text] is shorter than the minimum echo time. As anticipated, we found that [Formula: see text] derived from spin echoes was generally much longer than [Formula: see text], derived from the free induction decay. We explain the observed differences by considering the magnitude of inhomogeneity in the background magnetic field. We note that [Formula: see text] exhibited greater variation and sensitivity to pore size than [Formula: see text] in coarse-grained materials, while [Formula: see text] provided greater sensitivity in fine-grained materials where no echo signal was detected. Given these complementary advantages of [Formula: see text] and [Formula: see text] measurement, we advocate adoption of a framework combining spin-echo and free induction decay data to improve characterization of groundwater aquifers.


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