CSGT-DFT calculation of 13C and 15N NMR shielding of the backbone amide group, 13Cα, and 13Cβ in ω-Conotoxin GVIA

Journal of Molecular Structure: THEOCHEM

Volumn 675, Issue 1-3, 2004, Pages 1-8

  Manalo, Marlon N ^a   De Dios, Angel C ^a  

^a GEORGETOWN UNIVERSITY   (United States)

Author keywords

Ab initio calculations; Conotoxin; Density functional theory; NMR shielding; Peptide conformations

Indexed keywords

AMIDE; CARBON; NITROGEN; OMEGA CONOTOXIN GVIA; PEPTIDE FRAGMENT;

ARTICLE; CHEMICAL BOND; CHEMICAL MODEL; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; GEOMETRY; MATHEMATICAL COMPUTING; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; SIMULATION; THEORETICAL MODEL;

EID: 2342620786     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.12.028     Document Type: Article

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