Temperature dependent deuterium quadrupole coupling constants of short hydrogen bonds
β Scribed by Xingang Zhao; Paolo Rossi; Valeri Barsegov; Jun Zhou; Jeffrey N. Woodford; Gerard S. Harbison
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 215 KB
- Volume
- 790
- Category
- Article
- ISSN
- 0022-2860
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Hydrogen bonds stabilize protein and nucleic acid structure, but recent results indicate that the amide proton chemical shift little direct spectroscopic data have been available for characterizanisotropy (CSA) varies strongly with hydrogen bond ing these critical interactions in biological macromol
## Abstract ^13^C chemical shieldings and ^14^N and ^2^H electric field gradient (EFG) tensors of Lβalanylglycine (Lβalagly) dipeptide were calculated at RHF/6β31 + + G\*\* and B3LYP/6β31 + + G\*\* levels of theory respectively. For these calculations a crystal structure of this dipeptide obtained