Density functional theory study of N–H⋯O, O–H⋯O and C–H⋯O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine-Reference-Cited by-同舟云学术

Density functional theory study of N–H⋯O, O–H⋯O and C–H⋯O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine

Published:2008-03 Issue:1-3 Volume:133 Page:11-18
ISSN:0301-4622
Container-title:Biophysical Chemistry
language:en
Short-container-title:Biophysical Chemistry

Author:

Esrafili Mehdi D.,Behzadi Hadi,Hadipour Nasser L.

Publisher

Elsevier BV

Subject

Organic Chemistry,Biochemistry,Biophysics

Reference43 articles.

1. 13C chemical shift and 13C–15N dipolar tensors for the peptide bond: [1–13C]glycyl[15N]glycine·HCl·H2O;Stark;J. Magn. Reson.,1983

2. Ab initio studies of amide-N-15 chemical shifts in dipeptides: applications to protein NMR spectroscopy;Le;J. Phys. Chem.,1996

3. Ab initio study of C-13 alpha chemical shift anisotropy tensors in peptides;Birn;J. Am. Chem. Soc.,2004

4. Effects of dynamics and environment on N-15 chemical shielding anisotropy in proteins. A combination of density functional theory, molecular dynamics simulation, and NMR relaxation;Scheurer;J. Am. Chem. Soc.,1999

5. Determination of the carbon-13 chemical shift and nitrogen-14 electric field gradient tensor orientations with respect to the molecular frame in a polypeptide;Teng;J. Am. Chem. Soc.,1992

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