Computation of through-space NMR shielding effects by functional groups common to peptides

The GIAO-HF method in Gaussian 03 was employed to calculate the isotropic shielding values of a covalently bonded hydrogen probe and to predict the through-space proton NMR shielding increment surfaces near models of simple structures containing functional groups common to peptides. The functional g...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2006-09, Vol.25 (1), p.1-9
Hauptverfasser:	Martin, Ned H., Loveless, David M., Main, Kristin L., Pyles, Amy K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Computational Biology GIAO Hydrogen Bonding Models, Molecular NMR Nuclear Magnetic Resonance, Biomolecular Peptides Peptides - chemistry Protein Structure, Tertiary Through-space shielding effects
Online-Zugang:	Volltext
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