The Conformation of ATP within the Na,K-ATPase Nucleotide Site: A Statistically Constrained Analysis of REDOR Solid-State NMR Data

2011 ◽  
Vol 123 (31) ◽  
pp. 7179-7182 ◽  
Author(s):  
David A. Middleton ◽  
Eleri Hughes ◽  
Mikael Esmann
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nucleotide Site ◽  
Nmr Data

Solid State NMR as A Probe of Inorganic Materials:Examples From Glasses and Sol-Gels

2006 ◽  
Vol 984 ◽  
Author(s):  
Paul Guerry ◽  
Donna L Carroll ◽  
Phillips N Gunawidjaja ◽  
Prodipta Bhattacharya ◽  
Daniela Carta ◽  
...  
Keyword(s):  
Solid State ◽  
Phosphate Glass ◽  
Solid State Nmr ◽  
Short Range ◽  
Sol Gel ◽  
The Other ◽  
Disordered Materials ◽  
Structural Sensitivity ◽  
Nmr Data ◽  
Wide Range

AbstractTo understand amorphous and structurally disordered materials requires the application of a wide-range of advanced physical probe techniques and herein a combined methodology is outlined. The relatively short-range structural sensitivity of solid state NMR means that it is a core probe technique for characterizing such materials. The aspects of the solid state NMR contribution are emphasized here with examples given from a number of systems, with especial emphasis on the information available from 17O NMR in oxygen-containing materials. 17O NMR data for crystallization of pure sol-gel prepared oxides is compared, with new data presented from In2O3 and Sc2O3. Sol-gel formed oxide mixtures containing silica have been widely studied, but again the role and effect of the other added oxide varies widely. In a ternary ZrO2-TiO2-SiO2 silicate sol-gel the level of Q4 formation is dependent not only on the composition, as expected, but also the nature of the second added oxide. Sol-gel formed phosphates have been much less widely studied than silicates and some 31P NMR data from xerogel, sonogel and melt-quench glasses of the same composition are compared. The effect of small amounts of added antibacterial copper on phosphate glass networks is also explored.

scholarly journals Towards automatic protein backbone assignment using proton-detected 4D solid-state NMR data

2014 ◽  
Vol 60 (2-3) ◽  
pp. 85-90 ◽  
Author(s):  
ShengQi Xiang ◽  
Veniamin Chevelkov ◽  
Stefan Becker ◽  
Adam Lange
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Backbone Assignment ◽  
Protein Backbone ◽  
Nmr Data ◽  
Protein Backbone Assignment

Oxidative coupling of naphtho-9-crown-3 ether: X-ray crystal structure and solution and solid-state NMR analysis of the dimer

2001 ◽  
Vol 79 (10) ◽  
pp. 1505-1510 ◽  
Author(s):  
G W Buchanan ◽  
M F Rastegar ◽  
G PA Yap ◽  
A Moghimi ◽  
M Ghandi
Keyword(s):  
Solid State ◽  
Oxidative Coupling ◽  
Solid State Nmr ◽  
Nmr Analysis ◽  
Oxidative Dimerization ◽  
Nmr Spectrum ◽  
X Ray ◽  
Nmr Data ◽  
Group A ◽  
C Nmr

Treatment of naphtho-9-crown-3 ether with FeCl3 and aqueous H2SO4 generates bis-naphtho-9-crown-3 ether in ca. 30% yield. This compound crystallizes in the monoclinic P21/n space group; a = 9.2004(9), b = 18.0868(17), and c = 13.2078(13) Å, β = 97.799(2)° and Z = 4. 1H and 13C NMR data have been obtained in solution, and the solid-state 13C NMR spectrum is included for comparison. A chemical shift range of ca. 12 ppm has been found for the oxygenated aliphatic carbons in the solid state, in contrast to the 3 ppm range in the solution 13C NMR spectrum. These results are discussed in terms of the torsional environments of the carbon sites in the crystal structure.Key words: crown ether, stereochemistry, oxidative dimerization.

scholarly journals 1 H NMR spectra dataset and solid-state NMR data of cowpea ( Vigna unguiculata )

Data in Brief ◽  
2017 ◽  
Vol 11 ◽  
pp. 136-146 ◽  
Author(s):  
Elenilson G. Alves Filho ◽  
Lorena M.A. Silva ◽  
Elizita M. Teofilo ◽  
Flemming H. Larsen ◽  
Edy S. de Brito
Keyword(s):  
Solid State ◽  
Vigna Unguiculata ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
H Nmr ◽  
Nmr Data

scholarly journals Structural Analysis of a Melaminium Polyphosphate from X-ray Powder Diffraction and Solid-State NMR Data

2005 ◽  
Vol 109 (28) ◽  
pp. 13529-13537 ◽  
Author(s):  
Vladimir Brodski ◽  
René Peschar ◽  
Henk Schenk ◽  
Andreas Brinkmann ◽  
Tom G. Bloemberg ◽  
...  
Keyword(s):  
Solid State ◽  
Structural Analysis ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
X Ray ◽  
Nmr Data

scholarly journals A novel multinuclear solid-state NMR approach for the characterization of kidney stones

2021 ◽  
Vol 2 (2) ◽  
pp. 653-671
Author(s):  
César Leroy ◽  
Laure Bonhomme-Coury ◽  
Christel Gervais ◽  
Frederik Tielens ◽  
Florence Babonneau ◽  
...  
Keyword(s):  
Solid State ◽  
Kidney Stones ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Mas Nmr ◽  
Magic Angle ◽  
Nmr Studies ◽  
Stone Composition ◽  
Analytical Technique ◽  
Nmr Data

Abstract. The spectroscopic study of pathological calcifications (including kidney stones) is extremely rich and helps to improve the understanding of the physical and chemical processes associated with their formation. While Fourier transform infrared (FTIR) imaging and optical/electron microscopies are routine techniques in hospitals, there has been a dearth of solid-state NMR studies introduced into this area of medical research, probably due to the scarcity of this analytical technique in hospital facilities. This work introduces effective multinuclear and multidimensional solid-state NMR methodologies to study the complex chemical and structural properties characterizing kidney stone composition. As a basis for comparison, three hydrates (n=1, 2 and 3) of calcium oxalate are examined along with nine representative kidney stones. The multinuclear magic angle spinning (MAS) NMR approach adopted investigates the 1H, 13C, 31P and 31P nuclei, with the 1H and 13C MAS NMR data able to be readily deconvoluted into the constituent elements associated with the different oxalates and organics present. For the first time, the full interpretation of highly resolved 1H NMR spectra is presented for the three hydrates, based on the structure and local dynamics. The corresponding 31P MAS NMR data indicates the presence of low-level inorganic phosphate species; however, the complexity of these data make the precise identification of the phases difficult to assign. This work provides physicians, urologists and nephrologists with additional avenues of spectroscopic investigation to interrogate this complex medical dilemma that requires real, multitechnique approaches to generate effective outcomes.

scholarly journals Molecular structure of monomorphic peptide fibrils within a kinetically trapped hydrogel network

2015 ◽  
Vol 112 (32) ◽  
pp. 9816-9821 ◽  
Author(s):  
Katelyn Nagy-Smith ◽  
Eric Moore ◽  
Joel Schneider ◽  
Robert Tycko
Keyword(s):  
Solid State ◽  
Self Assembly ◽  
Solid State Nmr ◽  
De Novo ◽  
High Fidelity ◽  
Nmr Data ◽  
Hydrogel Network ◽  
Peptide Fibrils ◽  
Hairpin Conformation ◽  
Β Sheet

Most, if not all, peptide- and protein-based hydrogels formed by self-assembly can be characterized as kinetically trapped 3D networks of fibrils. The propensity of disease-associated amyloid-forming peptides and proteins to assemble into polymorphic fibrils suggests that cross-β fibrils comprising hydrogels may also be polymorphic. We use solid-state NMR to determine the molecular and supramolecular structure of MAX1, a de novo designed gel-forming peptide, in its fibrillar state. We find that MAX1 adopts a β-hairpin conformation and self-assembles with high fidelity into a double-layered cross-β structure. Hairpins assemble with an in-register Syn orientation within each β-sheet layer and with an Anti orientation between layers. Surprisingly, although the MAX1 fibril network is kinetically trapped, solid-state NMR data show that fibrils within this network are monomorphic and most likely represent the thermodynamic ground state. Intermolecular interactions not available in alternative structural arrangements apparently dictate this monomorphic behavior.

Solid State NMR Studies of Lead(II) Thiourea Materials

2006 ◽  
Vol 984 ◽  
Author(s):  
Cecil Dybowski ◽  
Alicia Glatfelter ◽  
Shi Bai ◽  
D. Martinez ◽  
S. Segarra ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Materials Science ◽  
Nmr Studies ◽  
Nmr Data

AbstractSolid-state 13C and 207Pb NMR have been used to characterize a series of lead(II) ion complexes containing thiourea – widely used in materials science – as the organic complexing molecule. NMR data for the complexes have been measured and discussed with respect to the reported structures for the complexes.

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