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Structure, spectra and the effects of twisting of beta-sheet peptides. A density functional theory study
- 1.0101978 - UOCHB-X 20043242 RIV NL eng J - Journal Article
Bouř, Petr - Keiderling, T. A.
Structure, spectra and the effects of twisting of beta-sheet peptides. A density functional theory study.
[Struktura, spektra a vliv neplanarity peptidových beta-listů. Studie pomocí teorie elektronové hustoty.]
Journal of Molecular Structure. Theochem. Roč. 675, - (2004), s. 95-105. ISSN 0166-1280
R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
Institutional research plan: CEZ:AV0Z4055905
Keywords : vibrational circular dichroism * density functional theory * peptide secondary structure
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.007, year: 2004
The structure, infrared (IR) absorption and vibrational circular dichroism (VCD) spectra and their response to twisting of a model peptide dimer (Ac-Ala3-NHMe)2 in vacuum is calculated with density functional theory (DFT) and compared in terms of twisting energetics
Struktura, absorpční a vibrační cirkulárně-dichroická spektra a jejich závislost na geometrii modelového dimeru byla studována na základě kvantových výpočtů
Permanent Link: http://hdl.handle.net/11104/0009342
Number of the records: 1