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Simulation of infrared spectra for beta-hairpin peptides stabilized by an Aib-Gly turn sequence: Correlation between conformational fluctuation and vibrational coupling
- 1.0043934 - ÚOCHB 2007 RIV US eng J - Journal Article
Kim, J. - Huang, R. - Kubelka, J. - Bouř, Petr - Keiderling, T. A.
Simulation of infrared spectra for beta-hairpin peptides stabilized by an Aib-Gly turn sequence: Correlation between conformational fluctuation and vibrational coupling.
[Simulace infračervených spekter beta-hairpinových peptidů stabilizovaných sekvencí Aib-Gly. Korelace mezi conformační flexibilitou a vibračními interakcemi.]
Journal of Physical Chemistry B. Roč. 110, č. 46 (2006), s. 23590-23602. ISSN 1520-6106. E-ISSN 1520-5207
Grant - others:NSF(US) CHE03-16014
Institutional research plan: CEZ:AV0Z40550506
Keywords : beta-hairpin * peptides * vibrational spectra
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.115, year: 2006
Vibrational spectra of a 12-residue beta hairpin peptide, RYVEVBGKKILQ (HBG), stabilized by an Aib-Gly turn sequence (B=Aib) were investigated theoretically using a combination of molecular dynamics (MD) and density functional theory (DFT) calculations.
Vibrační spektra modelového 12-peptidu v konformaci beta-hairpin, který je stabilizován sekvencí Aib-Gly, byla teoreticky analyzována za pomoci molekulově mechanických a kvantových DFT výpočtů.
Permanent Link: http://hdl.handle.net/11104/0003710
Number of the records: 1