NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning
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The Nuclear Magnetic Resonance (NMR) is an extraordinary tool to understand molecular structures. Its main limitation resides in its relatively low sensitivity when compared with other physico-chemical methods such as Mass Spectrometry (MS) or Optical Spec ...
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Isotropic chemical shifts and quadrupole coupling parameters of Se-77 and Ge-73 nuclei in GeSe2 and GeSe4 glasses are determined through density-functional NMR calculations on amorphous model structures generated by ab initio molecular dynamics. The compar ...
Long-lived coherences (LLCs) in homonuclear pairs of chemically inequivalent spins can be excited and sustained during protracted radio frequency irradiation periods that alternate with brief windows for signal observation. Fourier transformation of the su ...
Re-protonation is key: A combination of a high magnetic field (1 GHz) and ultra-fast magic-angle spinning (60 kHz) allows easy detection of NMR spectra revealing details of secondary and tertiary structures of medium-sized proteins. The technique was appli ...
In solids spinning at the magic angle, the indirect detection of single-quantum (SQ) and double-quantum (DQ) N-14 spectra (l = 1) via spy nuclei S = 1/2 such as protons can be achieved in the manner of heteronuclear single- or multiple-quantum correlation ...
We demonstrate that a quantitative measure of slow molecular motions in solid proteins can be accessed by measuring site-specific N-15 rotating-frame relaxation rates at high magic-angle-spinning frequencies. ...
H-1-C-13 two-dimensional magic-angle spinning (MAS) solid-state NMR correlation spectra, recorded with the MAS-J-HMQC experiment, are presented for campho[2,3-c]pyrazole. For each C-13 moiety, there are six resonances associated with the six distinct molec ...
This article addresses, by means of computation and advanced experiments, one of the key challenges of NMR crystallography, namely the assignment of individual resonances to specific sites in a crystal structure. Moreover, it shows how NMR can be used for ...