Probing multiple effects on 15N, 13Cα, 13Cβ, and 13C′ chemical shifts in peptides using density functional theory

Biopolymers

Volumn 65, Issue 6, 2002, Pages 408-423

  Xu, Xiao Ping ^a   Case, David A ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

Backbone conformations; Chemical shifts; Conformational effects; Density functional calculations; Hydrogen bonding; Model peptides; Side chain orientations

Indexed keywords

ALGORITHMS; CONFORMATIONS; CRYSTAL STRUCTURE; HYDROGEN BONDS; MOLECULAR ORIENTATION; PROBABILITY DENSITY FUNCTION;

CHEMICAL SHIFTS;

PROTEINS;

CARBON; CARBONYL DERIVATIVE;

ALGORITHM; ARTICLE; CALCULATION; CARBON NUCLEAR MAGNETIC RESONANCE; CRYSTAL STRUCTURE; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR PROBE; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PREDICTION; PROTEIN CONFORMATION; PROTON NUCLEAR MAGNETIC RESONANCE; STRUCTURE ANALYSIS;

CARBON ISOTOPES; COMPUTATIONAL BIOLOGY; HYDROGEN BONDING; MODELS, CHEMICAL; NITROGEN ISOTOPES; PEPTIDES; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY;

EID: 0037114648     PISSN: 00063525     EISSN: None     Source Type: Journal    
DOI: 10.1002/bip.10276     Document Type: Article

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