Tracking of the Polyproline Folding by Density Functional Computations and Raman Optical Activity Spectra

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F11%3A10105441" target="_blank" >RIV/00216208:11320/11:10105441 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00369957
Result on the web
<a href="http://dx.doi.org/10.1021/jp207706p" target="_blank" >http://dx.doi.org/10.1021/jp207706p</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp207706p" target="_blank" >10.1021/jp207706p</a>

Result language
angličtina
Original language name
Tracking of the Polyproline Folding by Density Functional Computations and Raman Optical Activity Spectra
Original language description
Polyprolines offer many opportunities to study factors influencing peptide and protein folding and structure. Longer chains can adopt two well-defined forms (PPI and PPII), but shorter peptides are quite flexible. To understand in detail the dependence of the secondary structure on the length and the interplay between the side chain and main chain conformation, zwitterionic (Pro)(N) models (with N = 2, 3, 4, 6, 9, 12 and longer inhomogeneous chains) were studied by a combination of the Raman and Raman optical activity (ROA) spectroscopy with the density functional theory (DFT). Potential surfaces were systematically explored for the shorter oligoprolines, and Boltzmann conformational ratios were obtained both for the main chain and the proline ring puckering. The predictions were verified by comparison of the experimental and simulated ROA spectra. The conformer ratios extracted from a decomposition of the experimental ROA into scaled computed spectra well reproduced Boltzmann populati
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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