NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning
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In this thesis, the synthesis of oligomers of β-amino acids (β-peptides) is described. Their secondary structure is investigated by several techniques, in particular nuclear magnetic resonance (NMR) spectroscopy, but also circular dichroism and infrared sp ...
Selective single-transition cross-polarization (ST-CP) may be achieved in four-level systems such as encountered in NMR of scalar-coupled two-spin systems (for example, 15N-1H groups in peptides), by employing two selective resonant fields applied to a pai ...
The variable-speed magic-angle sample spinning (VSMAS) technique was extended to two-dimensional spectroscopy in solids yielding two-dimensional spectra free of spinning sidebands. [on SciFinder (R)] ...
Metabolite signals with short T1 or T2 are difficult to localize with full sensitivity. This limitation was overcome with the development and implementation of a single-shot, complete three-dimensional 'non-echo' localization method with reduced sensitivit ...
We determined the structure of the hydrated Cu(II) complex by both neutron diffraction and first-principles molecular dynamics, In contrast with the generally accepted picture, which assumes an octahedrally solvated Cu(II) ion, our experimental and theoret ...
American Association for the Advancement of Science2001
The correlation between Si-29 chemical shifts and Si-O-Si bond angles in SiO2 is determined within density-functional theory for the full range of angles present in vitreous silica. This relation closely reproduces measured shifts of crystalline polymorphs ...
The assignment of the NMR spectra of natural abundance medium-sized solid-state organic molecules still represents a challenging problem. In this paper, we show that a complete assignment of all the carbon-13, nitrogen-15, and proton NMR lines of a natural ...
Linear peptide H-Pro-Thr(Psi(Me,Me)pro)-Pro-OH containing a preformed cis-Pro-Thr(Psi(Me,Me)pro) tertiary amide bond cyclises instantaneously and free of formation of oligomeric structures to the cyclic tripeptide cyclo-[Pro-Thr(Psi(Me,Me)pro)-Pro]. Even a ...
Using a refocused INADEQUATE NMR experiment we show that homonuclear carbon-carbon through-bond correlations can be obtained in disordered organic solids where the line widths greatly exceed the value of the scalar coupling. The feasibility of the experime ...
The accuracy with which distances can be measured using dipolar recoupling experiments in solid-state NMR is investigated. The relative precision of experiments in a three spin system versus an isolated spin pair is found to depend very strongly on the nat ...