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Structure determination by NMR spectroscopy usually consists of several phases, each using a separate set of highly specialized techniques. The sample is prepared, measurements are made, interpretive approaches are applied, and a structure is calculated and validated.
Some of the most useful information for structure determination in a one-dimensional NMR spectrum comes from J-coupling, or scalar coupling (a special case of spin–spin coupling), between NMR active nuclei. This coupling arises from the interaction of different spin states through the chemical bonds of a molecule and results in the splitting ...
Nuclear magnetic resonance crystallography (NMR crystallography) is a method which utilizes primarily NMR spectroscopy to determine the structure of solid materials on the atomic scale. Thus, solid-state NMR spectroscopy would be used primarily, possibly supplemented by quantum chemistry calculations (e.g. density functional theory ), [ 1 ...
Nucleic acid NMR is the use of NMR spectroscopy to obtain information about the structure and dynamics of nucleic acid molecules, such as DNA or RNA. As of 2003, nearly half of all known RNA structures had been determined by NMR spectroscopy. [2] Nucleic acid NMR uses similar techniques as protein NMR, but has several differences.
NMR has advantages over X-ray crystallography, which is the other method for high-resolution nucleic acid structure determination, in that the molecules are being observed in their natural solution state rather than in a crystal lattice that may affect the molecule's structural properties. It is also possible to investigate dynamics with NMR.
Structure validation is a particularly important component of the structure determination pipeline as many protein structures have small structural errors (i.e. distorted bond lengths or angles, incompatible torsion angles, overlapping atoms) that are not easily detected by visual inspection. For protein structures solved by NMR spectroscopy ...
The second method is by NMR, which began in the 1980s when Kurt Wüthrich outlined the framework for NMR structure determination of proteins and solved the structure of small globular proteins. [5] The early method of structural determination of protein by NMR relied on proton-based homonuclear NMR spectroscopy in which the size of the protein ...
In addition, CS-ROSETTA can be combined with chemical shift resonance assignment algorithms to create a fully automated NMR structure determination pipeline. [ 7 ] [ 8 ] The CS-ROSETTA software is freely available for academic use and can be licensed for commercial use ( installation guide ).
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