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Structure determination by NMR has traditionally been a time-consuming process, requiring interactive analysis of the data by a highly trained scientist. There has been considerable interest in automating the process to increase the throughput of structure determination and to make protein NMR accessible to non-experts (See structural genomics ...
Detection and analysis of the electromagnetic waves emitted by the nuclei of the sample as a result of this perturbation. Similarly, biochemists use NMR to identify proteins and other complex molecules. Besides identification, NMR spectroscopy provides detailed information about the structure, dynamics, reaction state, and chemical environment ...
Example of chemical shift index. The chemical shift index or CSI is a widely employed technique in protein nuclear magnetic resonance spectroscopy that can be used to display and identify the location (i.e. start and end) as well as the type of protein secondary structure (beta strands, helices and random coil regions) found in proteins using only backbone chemical shift data [1] [2] The ...
Protein chemical shift prediction is a branch of biomolecular nuclear magnetic resonance spectroscopy that aims to accurately calculate protein chemical shifts from protein coordinates. Protein chemical shift prediction was first attempted in the late 1960s using semi-empirical methods applied to protein structures solved by X-ray ...
The heteronuclear single quantum coherence or heteronuclear single quantum correlation experiment, normally abbreviated as HSQC, is used frequently in NMR spectroscopy of organic molecules and is of particular significance in the field of protein NMR. The experiment was first described by Geoffrey Bodenhausen and D. J. Ruben in 1980. [1]
Two-Dimensional Nuclear Magnetic Resonance (2D NMR) is an advanced spectroscopic technique that builds upon the capabilities of one-dimensional (1D) NMR by incorporating an additional frequency dimension. This extension allows for a more comprehensive analysis of molecular structures. [1]
"Nuclear Overhauser Effect in NMR Structure and Dynamics Analysis" (PDF). Archived from the original (pdf) on 2022-03-08. Williams, Martin and Rovnyak Vol 2: R. R. Gil and A. Navarro-Vázquez: Chapter 1 Application of the Nuclear Overhauser Effect to the Structural Elucidation of Natural Products; James Keeler: 8 Relaxation
For example, solution NMR is limited to protein size, whereas SAS can be used for small molecules as well as for large multi-molecular assemblies. Solid-State NMR is still an indispensable tool for determining atomic level information of macromolecules greater than 40 kDa or non-crystalline samples such as amyloid fibrils.