Original title: Calculation of the Effective Chemical Shielding Anisotropy in L-Alanyl-L-Alanine, Conformational and Charge Dependence Study
Translated title: Výpočty efektivní anizotropie chemického stínění pro L-Alanyl-L-Alanin, závislost na konformaci a náboji
Authors: Benda, Ladislav
Document type: Papers
Conference/Event: Annual Conference of Doctoral Students - WDS 2007 /16./, Prague (CZ), 2007-06-05 / 2007-06-08
Year: 2007
Language: eng
Abstract: [eng] [cze]
DFT quantum-chemical calculation were carried out for cationic, zwitteronic and anionic form of the L-Alanyl-L-Alanine di-peptide. The 15N NMR chemical shielding tensor of the amide nitrogen was used for theoretical modeling of the cross-correlated relaxations. Kvantově chemická studie, na DFT úrovni, je provedena pro kationovou, zwitterionovou a anionovou formu di-peptidu L-Alanyl-L-Alaninu. Pro teoretické modelování cross-korelovaných relaxací byl použit tenzor chemického NMR stínění amidického dusíku 15N.
Keywords: alanyl-L-alanine; effective chemical shielding anisotropy; NMR
Project no.: CEZ:AV0Z40550506 (CEP)
Host item entry: 16th Annual Conference of Doctoral Students WDS'07, ISBN 978-80-7378-025-8

Institution: Institute of Organic Chemistry and Biochemistry AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0153338

Permalink: http://www.nusl.cz/ntk/nusl-38050


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Research > Institutes ASCR > Institute of Organic Chemistry and Biochemistry
Conference materials > Papers