NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning
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We introduce a new approach to improve structural and dynamical determination of large metalloproteins using solid-state nuclear magnetic resonance (NMR) with H-1 detection under ultrafast magic angle spinning (MAS). The approach is based on the rapid and ...
Pseudocontact shifts (PCSs) arise in para-magnetic systems in which the susceptibility tensor is anisotropic. PCSs depend upon the distance from the paramagnetic center and the position relative to the susceptibility tensor, and they can be used as structu ...
The comparable order of magnitude between interatomic distances in a crystal and the wavelength of X-rays make X-ray crystallography the ideal analytical tool to gain insight into the structure of crystalline material, including biomolecules. Nevertheless, ...
Solid-state NMR can provide atomic-resolution information about protein motions occurring on a vast range of time scales under similar conditions to those of Xray diffraction studies and therefore offers a highly complementary approach to characterizing th ...
Infrared reflection and transmission as a function of temperature have been measured on single crystals of Cu3Bi(SeO3)(2)O2Cl. The complex dielectric function and optical properties along all three principal axes of the orthorhombic cell were obtained via ...
This Letter shows that interleaved sequences of short pulses in the manner of 'Delays Alternating with Nutation for Tailored Excitation' (DANTE) with N = 1,2,3 . . . equidistant pulses per rotor period extending over K rotor periods can be used to excite, ...
The photochemical reactivity of osmocene in a biphasic water-organic solvent system has been investigated to probe its water splitting properties. The photoreduction of aqueous protons to hydrogen under anaerobic conditions induced by osmocene dissolved in ...
In solids that are spinning about the magic angle, trains of short pulses in the manner of Delays Alternating with Nutations for Tailored Excitation (DANTE) allow one to improve the efficiency of the excitation of magnetization compared to rectangular puls ...
This work describes two activities designed to introduce students into the use of NMR spectroscopy for the analysis of biological fluids. In the first activity, 1H spectra of common beverages are acquired and analyzed to identify their most abundant consti ...
An isostructural series of dinuclear chromium(III)-lanthanide(III) clusters is formed by fluoride abstraction of cis-CrF2(phen)(2) by Ln(3+) resulting in LnF(3) and methoxide-bridged Cr-Ln clusters (Ln = Nd (1), Tb (2), Dy (3)) of formula [Cr-III(phen ...