Modelling the influence of hydrogen bond network on chemical shielding tensors description. GIAO-DFT study of WALP23 transmembrane α-helix as a test case

Density Functional Theory (B3LYP/6-31G(d,p)) calculations of (15)N amide and (13)C carbonyl NMR chemical shielding tensors have been performed on WALP23trans-membrane alpha-helix peptide and compared to solid state NMR experiment performed on [(13)C(1)-Ala(13), (15)N-Leu(14)] specifically labelled p...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2010-07, Vol.12 (26), p.6999-7008
Hauptverfasser:	ROUGIER, Léa, MILON, Alain, REAT, Valérie, JOLIBOIS, Franck
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine - chemistry Amino Acid Sequence Carbon Isotopes - chemistry Chemical Sciences Chemistry Colloidal state and disperse state Exact sciences and technology General and physical chemistry Hydrogen Bonding Leucine - chemistry Magnetic Resonance Spectroscopy Membranes Nitrogen Isotopes - chemistry Peptides - chemistry Protein Structure, Secondary Quantum Theory
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