Molecular structure determination in powders by NMR crystallography from proton spin diffusion
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Nuclear magnetic resonance (NMR) was discovered in the first half of the 20th century. Today, neither analytical chemistry without NMR spectroscopy nor medical diagnostics without magnetic resonance imaging (MRI) could be imagined. A magnetic resonance sig ...
This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...
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 ...
Dynamic nuclear polarization (DNP) enhanced solid-state NMR spectroscopy at 9.4 T is demonstrated for the detailed atomic-level characterization of commercial pharmaceutical formulations. To enable DNP experiments without major modifications of the formula ...
This article discusses future perspectives of solution NMR spectroscopy to study structures and functions of integral membrane proteins at atomic resolution, based on a review of recent progress in this area. Several selected examples of structure determin ...
A matter of minutes: Dynamic nuclear polarization (DNP) is applied to enhance the signal of solid-state NMR spectra of metal-organic framework (MOF) materials. The signal enhancement enables the acquisition of high-quality 1D 13C solid-state NMR spectra, 2 ...
Proteins have the ability to assemble in multimeric states to perform their specific biological function. Unfortunately, characterizing experimentally these structures at atomistic resolution is usually difficult. For this reason, in silico methodologies a ...
A major challenge in cancer biology is to monitor and understand cancer metabolism in vivo with the goal of improved diagnosis and perhaps therapy. Because of the complexity of biochemical pathways, tracer methods are required for detecting specific enzyme ...
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 ...
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 ...