Structure–composition relationships of bioactive borophosphosilicate glasses probed by multinuclear 11B, 29Si, and 31P solid state NMR

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101288-101303 ◽  
Author(s):  
Yang Yu ◽  
Mattias Edén
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
Solid State Nmr ◽  
Structural Investigation ◽  
Experimental Results ◽  
System P ◽  
Nuclear Magnetic

By combining 11B, 29Si, and 31P nuclear magnetic resonance (NMR) experimental results, we present the first comprehensive structural investigation of 15 borophosphosilicate (BPS) glasses of the Na2O–CaO–B2O3–SiO2–P2O5 system.

scholarly journals Solid-state nuclear magnetic resonance characterization of the second generation of the UEC family of molecular sieves

2019 ◽  
Author(s):  
Heitor Secco Seleghini ◽  
Heloise de Oliveira Pastore ◽  
Fábio Aurélio Bonk
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
Molecular Sieves ◽  
Solid State Nmr ◽  
Second Generation ◽  
3D Structures ◽  
Nuclear Magnetic

This work reports the characterization using solid-state NMR of the second generation of the UEC family of molecular sieves, such generation is composed by two tridimensional silicoaluminophosphates synthesized from a layered aluminophosphate (AlPO-CJ70). The 3D structures are analogous to SAPO-5 (UEC-4) and SAPO-15 (UEC-5), both were characterized using multinuclear solid-state NMR, 27Al-MQ-MAS and 29Si{27Al} TRAPDOR.

scholarly journals Recent Advances in Solid-State Nuclear Magnetic Resonance Spectroscopy

2018 ◽  
Vol 11 (1) ◽  
pp. 485-508 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
John M. Griffin ◽  
Karen E. Johnston
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Magnetic Resonance ◽  
Solid State Nmr ◽  
Spectral Lines ◽  
Atomic Scale ◽  
Resonance Spectroscopy ◽  
Diverse Range ◽  
Nuclear Magnetic

The sensitivity of nuclear magnetic resonance (NMR) spectroscopy to the local atomic-scale environment offers great potential for the characterization of a diverse range of solid materials. Despite offering more information than its solution-state counterpart, solid-state NMR has not yet achieved a similar level of recognition, owing to the anisotropic interactions that broaden the spectral lines and hinder the extraction of structural information. Here, we describe the methods available to improve the resolution of solid-state NMR spectra and the continuing research in this area. We also highlight areas of exciting new and future development, including recent interest in combining experiment with theoretical calculations, the rise of a range of polarization transfer techniques that provide significant sensitivity enhancements, and the progress of in situ measurements. We demonstrate the detailed information available when studying dynamic and disordered solids and discuss the future applications of solid-state NMR spectroscopy across the chemical sciences.

scholarly journals Structure and Dynamics of Spider Silk Studied with Solid-State Nuclear Magnetic Resonance and Molecular Dynamics Simulation

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2634
Author(s):  
Tetsuo Asakura
Keyword(s):  
Molecular Dynamics ◽  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
Solid State Nmr ◽  
Md Simulation ◽  
Isotope Labeling ◽  
Dynamics Simulation ◽  
Structure And Dynamics ◽  
Nuclear Magnetic

This review will introduce very recent studies using solid-state nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation on the structure and dynamics of spider dragline silks conducted by the author’s research group. Spider dragline silks possess extraordinary mechanical properties by combining high tensile strength with outstanding elongation before breaking, and therefore continue to attract attention of researchers in biology, biochemistry, biophysics, analytical chemistry, polymer technology, textile technology, and tissue engineering. However, the inherently non-crystalline structure means that X-ray diffraction and electron diffraction methods provide only limited information because it is difficult to study the molecular structure of the amorphous region. The most detailed picture of the structure and dynamics of the silks in the solid state experimentally have come from solid-state NMR measurements coupled with stable isotope labeling of the silks and the related silk peptides. In addition, combination of solid-state NMR and MD simulation was very powerful analytical tools to understand the local conformation and dynamics of the spider dragline silk in atomic resolution. In this review, the author will emphasize how solid-state NMR and MD simulation have contributed to a better understanding of the structure and dynamics in the spider dragline silks.

Investigations of dynamic amyloid-like structures of the Wnt signalling pathway by solid-state NMR

2018 ◽  
Vol 54 (32) ◽  
pp. 3959-3962 ◽  
Author(s):  
M. E. Ward ◽  
M. A. Daniëls ◽  
E. C. van Kappel ◽  
M. M. Maurice ◽  
M. Baldus
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
Solid State Nmr ◽  
Wnt Pathway ◽  
Wnt Signalling ◽  
Signalling Pathway ◽  
Wnt Signalling Pathway ◽  
Structural Details ◽  
Nuclear Magnetic

Solid-state nuclear magnetic resonance can reveal native structural details of amyloid-like signalling proteins of the Wnt pathway.

Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction

2019 ◽  
Vol 21 (27) ◽  
pp. 14992-15000 ◽  
Author(s):  
Martin Dračínský ◽  
Pablo Unzueta ◽  
Gregory J. O. Beran
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
Chemical Shifts ◽  
Chemical Shift Prediction ◽  
Nmr Chemical Shifts ◽  
Nuclear Magnetic

A simple molecular correction improves significantly the accuracy of predictions of solid-state NMR chemical shifts.

The role of solid-state nuclear magnetic resonance in crystal engineering

CrystEngComm ◽  
2016 ◽  
Vol 18 (28) ◽  
pp. 5236-5252 ◽  
Author(s):  
Yijue Xu ◽  
Scott A. Southern ◽  
Patrick M. J. Szell ◽  
David L. Bryce
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Magnetic Resonance ◽  
Crystal Engineering ◽  
Solid State Nmr ◽  
Solid State Nmr Spectroscopy ◽  
Nuclear Magnetic

This Highlight article discusses the role of solid-state NMR spectroscopy in crystal engineering with the aid of several examples from the literature.

Identification of a novel pyruvyltransferase using 13 C solid-state NMR to analyze rhizobial exopolysaccharides

2021 ◽  
Author(s):  
Derek H. Wells ◽  
Nicolette F. Goularte ◽  
Melanie J. Barnett ◽  
Lynette Cegelski ◽  
Sharon R. Long
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
Solid State Nmr ◽  
Sinorhizobium Meliloti ◽  
Root Nodules ◽  
Nitrogen Fixing ◽  
Nmr Analysis ◽  
Wild Type ◽  
Nuclear Magnetic

The alphaproteobacterium Sinorhizobium meliloti secretes two acidic exopolysaccharides (EPS), succinoglycan (EPSI) and galactoglucan (EPSII), which differentially enable it to adapt to a changing environment. Succinoglycan is essential for invasion of plant hosts, and thus for formation of nitrogen-fixing root nodules. Galactoglucan is critical for population-based behaviors such as swarming and biofilm formation, and can facilitate invasion in the absence of succinoglycan on some host plants. Biosynthesis of galactoglucan is not as completely understood as that of succinoglycan. We devised a pipeline to: identify putative pyruvyltransferase and acetyltransferase genes; construct genomic deletions in strains engineered to produce either succinoglycan or galactoglucan; and analyze EPS from mutant bacterial strains. EPS samples were examined by 13 C cross-polarization magic-angle spinning (CPMAS) solid-state nuclear magnetic resonance (NMR). CPMAS NMR is uniquely suited to defining chemical composition in complex samples and enable detection and quantification of distinct EPS functional groups. Galactoglucan was isolated from mutant strains, with deletions in five candidate acyl/acetyltransferase genes ( exoZ , exoH , SMb20810 , SMb21188 , SMa1016 ) and a putative pyruvyltransferase ( wgaE or SMb21322). Most samples were similar in composition to wild-type EPSII by CPMAS NMR analysis. However, galactoglucan produced from a strain lacking wgaE exhibited a significant reduction in pyruvylation. Pyruvylation was restored through ectopic expression of plasmid-encoded wgaE . Our work has thus identified WgaE as a galactoglucan pyruvyltransferase. This exemplifies how the systematic combination of genetic analyses and solid-state NMR detection is a rapid means to identify genes responsible for modification of rhizobial exopolysaccharides. IMPORTANCE Nitrogen-fixing bacteria are crucial for geochemical cycles and global nitrogen nutrition. Symbioses between legumes and rhizobial bacteria establish root nodules, where bacteria convert dinitrogen to ammonia for plant utilization. Secreted exopolysaccharides (EPS) produced by Sinorhizobium meliloti (succinoglycan and galactoglucan) play important roles in soil and plant environments. Biosynthesis of galactoglucan is not as well characterized as succinoglycan. We employed solid-state nuclear magnetic resonance (NMR) to examine intact EPS from wild type and mutant S. meliloti strains. NMR analysis of EPS isolated from a wgaE gene mutant revealed a novel pyruvyltransferase that modifies galactoglucan. Few EPS pyruvyltransferases have been characterized. Our work provides insight into biosynthesis of an important S. meliloti EPS and expands knowledge of enzymes that modify polysaccharides.

scholarly journals ssNMRlib: a comprehensive library and tool box for acquisition of solid-state nuclear magnetic resonance experiments on Bruker spectrometers

2020 ◽  
Vol 1 (2) ◽  
pp. 331-345
Author(s):  
Alicia Vallet ◽  
Adrien Favier ◽  
Bernhard Brutscher ◽  
Paul Schanda
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
Solid State Nmr ◽  
Pulse Sequences ◽  
Independent Manner ◽  
Field Independent ◽  
User Friendly ◽  
And Storage ◽  
Nuclear Magnetic

Abstract. We introduce ssNMRlib, a comprehensive suite of pulse sequences and jython scripts for user-friendly solid-state nuclear magnetic resonance (NMR) data acquisition, parameter optimization and storage on Bruker spectrometers. ssNMRlib allows the straightforward setup of even highly complex multi-dimensional solid-state NMR experiments with a few clicks from an intuitive graphical interface directly from the Bruker Topspin acquisition software. ssNMRlib allows the setup of experiments in a magnetic-field-independent manner and thus facilitates the workflow in a multi-spectrometer setting with a centralized library. Safety checks furthermore assist the user in experiment setup. Currently hosting more than 140 1D to 4D experiments, primarily for biomolecular solid-state NMR, the library can be easily customized and new experiments are readily added as new templates. ssNMRlib is part of the previously introduced NMRlib library, which comprises many solution-NMR pulse sequences and macros.

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