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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 ...
CYANA (combined assignment and dynamics algorithm for NMR applications) is a program for automated structure calculation of biological macromolecules on the basis of conformational constraints from nuclear magnetic resonance (NMR).
The final structure is verified with use of NMR, mass spectrometry and IR spectroscopy, as well as qualitative inspection. It is based on comparing the actual molecular formula to what would be a possible formula if the structure were saturated—having no rings and containing only σ bonds—with all atoms having their standard valence.
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 ...
Chemical shift δ is usually expressed in parts per million (ppm) by frequency, because it is calculated from [5] =, where ν sample is the absolute resonance frequency of the sample, and ν ref is the absolute resonance frequency of a standard reference compound, measured in the same applied magnetic field B 0.
A 900 MHz NMR instrument with a 21.1 T magnet at HWB-NMR, Birmingham, UK. Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique based on re-orientation of atomic nuclei with non-zero nuclear spins in an external magnetic field.
GDT – a different structure comparison measure; TM-score – a different structure comparison measure; Longest continuous segment (LCS) — A different structure comparison measure; Global distance calculation (GDC_sc, GDC_all) — Structure comparison measures that use full-model information (not just α-carbon) to assess similarity
Graph of the Karplus relation J HH (φ) = 12 cos ^2 φ - cosφ+2 obtained for ethane derivatives [1]. The Karplus equation, named after Martin Karplus, describes the correlation between 3 J-coupling constants and dihedral torsion angles in nuclear magnetic resonance spectroscopy: [2]