NMR chemical shifts in amino acids [electronic resource] : Effects of environments, electric field, and amine group rotation.
The authors present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. To get an insight on how different environments affect the chemical shifts, they study the transition from the crystalline phase to completel...
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Online Access |
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| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Berkeley, Calif. : Oak Ridge, Tenn. :
Lawrence Berkeley National Laboratory ; distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy,
2002.
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| Summary: | The authors present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. To get an insight on how different environments affect the chemical shifts, they study the transition from the crystalline phase to completely isolated molecules of glycine. In the crystalline limit, the shifts are dominated by intermolecular hydrogen-bonds. In the molecular limit, however, dipole electric field effects dominate the behavior of the chemical shifts. They show that it is necessary to average the chemical shifts in glycine over geometries. Tensor components are analyzed to get the angle dependent proton chemical shifts, which is a more refined characterization method. |
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| Item Description: | Published through the Information Bridge: DOE Scientific and Technical Information. 03/03/2002. "lbnl--51020" Solid State Communications 131 1 FT. Louie, Steven G.; Canning, Andrew; Yoon, Young-Gui; Pfrommer, Bernd G. USDOE. Office of Advanced Scientific Computing Research. Mathematical Information and Computational Sciences Division. National Science Foundation Grant DMR-9520554 (US) |
| Physical Description: | 22 pages : digital, PDF file. |