Ab initio study of 13Cα chemical shift anisotropy tensors in peptides

Journal of the American Chemical Society

Volumn 126, Issue 27, 2004, Pages 8529-8534

  Birn, Jeff ^a   Poon, Alan ^a   Mao, Y ^a   Ramamoorthy, A ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; ENERGY MANAGEMENT; OPTIMIZATION; PARAMETER ESTIMATION; QUANTUM THEORY; TENSORS;

CHEMICAL SHIFTS; ENERGY OPTIMIZATION;

CARBON;

CARBON 13; GLYCINE; PEPTIDE; TRIPEPTIDE;

AB INITIO CALCULATION; ANISOTROPY; ARTICLE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; MOLECULAR INTERACTION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PEPTIDE ANALYSIS; PROTEIN STRUCTURE; QUANTUM CHEMISTRY; SOLID STATE;

ANISOTROPY; CARBON ISOTOPES; DIPEPTIDES; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; OLIGOPEPTIDES; QUANTUM THEORY;

EID: 3142678080     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja049879z     Document Type: Article

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61. Shift calculator can be obtained at http://feh.scs.uiuc.edu.