Ramachandran Plot for Alanine Dipeptide as Determined from Raman Optical Activity

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33144436" target="_blank" >RIV/61989592:15310/13:33144436 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/13:00396128 RIV/60461373:22340/13:43895082

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jz401366j" target="_blank" >http://dx.doi.org/10.1021/jz401366j</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jz401366j" target="_blank" >10.1021/jz401366j</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ramachandran Plot for Alanine Dipeptide as Determined from Raman Optical Activity

Popis výsledku v původním jazyce

Accessible values of the phi and psi torsional angles determining peptide main chain conformation are traditionally displayed in the form of Ramachandran plots. The number of experimental methods making it possible to determine such conformational distribution is limited. In the present study, Raman optical activity (ROA) spectra of Ac-Ala-NHMe were measured and fit by theoretical curves. This revealed the most favored conformers and a large part of the potential energy surface (PES) of this model dipeptide. Such experimental PES compares well to quantum chemical computations, whereas molecular dynamics (MD) modeling reproduces it less faithfully. The surface shape is consistent with the temperature dependence of the spectra, as observed experimentallyand predicted by MD. Despite errors associated with spectral modeling and the measurement, the results are likely to facilitate future applications of ROA spectroscopy.

Název v anglickém jazyce

Ramachandran Plot for Alanine Dipeptide as Determined from Raman Optical Activity

Popis výsledku anglicky

Accessible values of the phi and psi torsional angles determining peptide main chain conformation are traditionally displayed in the form of Ramachandran plots. The number of experimental methods making it possible to determine such conformational distribution is limited. In the present study, Raman optical activity (ROA) spectra of Ac-Ala-NHMe were measured and fit by theoretical curves. This revealed the most favored conformers and a large part of the potential energy surface (PES) of this model dipeptide. Such experimental PES compares well to quantum chemical computations, whereas molecular dynamics (MD) modeling reproduces it less faithfully. The surface shape is consistent with the temperature dependence of the spectra, as observed experimentallyand predicted by MD. Despite errors associated with spectral modeling and the measurement, the results are likely to facilitate future applications of ROA spectroscopy.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

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Svazek periodika

4

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

2763-2768

Kód UT WoS článku

000323300900028

EID výsledku v databázi Scopus

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