Comparison of quantitative conformer analyses by nuclear magnetic resonance and Raman optical activity spectra for model dipeptides

The Journal of Physical Chemistry. a
Milos BudesínskýPetr Bour

Abstract

Interpretation of the Raman optical activity (ROA) of peptides is difficult because of molecular flexibility and interaction with the solvent. Typically, simulations and experiments are compared in terms of a qualitative agreement between the spectra. However, on a series of the Pro-Gly, Gly-Pro, Pro-Ala, and Ala-Pro dipeptides more precise conformer ratios could be obtained with the aid of the density functional computations and numerical decomposition of the spectral shapes. All observed transitions were assigned, and the computed transition frequencies were scaled accordingly. Then the populations predicted by the optical spectroscopy agreed within a few percent with an analysis of the spin-spin coupling constants based on the Karplus equations, which was confirmed also by a comparison of calculated and experimental NMR couplings. The results are supported by molecular dynamics simulations and related to the previous conformational studies of similar molecules.

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Citations

Mar 15, 2012·Analytical and Bioanalytical Chemistry·Shigeki Yamamoto
Mar 3, 2012·Nucleic Acids Research·Tomomi UchiyamaYoshiyuki Tanaka
Jan 15, 2009·The Journal of Chemical Physics·Jun-Ho Choi, Minhaeng Cho
Sep 15, 2009·Chirality·Kenneth Ruud, Andreas J Thorvaldsen
Dec 20, 2011·Chirality·Shigeki Yamamoto, Hitoshi Watarai
Mar 23, 2011·The Journal of Physical Chemistry. B·Kathrin H HopmannPetr Bouř
Apr 25, 2014·The Journal of Physical Chemistry. a·Shigeki YamamotoYukihiro Ozaki
Jun 11, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Petr Bour
Oct 8, 2009·Physical Chemistry Chemical Physics : PCCP·Nighat KausarBruce D Alexander
Jul 7, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Vincent Liégeois
Jul 30, 2010·Physical Chemistry Chemical Physics : PCCP·Shigeki YamamotoPetr Bour
Apr 28, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Vladimír PalivecPetr Bouř
Mar 9, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Shigeki YamamotoPetr Bouř
Mar 14, 2012·Journal of Computational Chemistry·Martin Dračínský, Petr Bouř
Sep 18, 2009·The Journal of Physical Chemistry. a·Abil E AlievDenis Courtier-Murias
Mar 25, 2009·The Journal of Physical Chemistry. a·Jakub KaminskýPetr Bour
Jun 17, 2009·The Journal of Physical Chemistry. a·Jirí SebekPetr Bour
Jun 29, 2010·The Journal of Physical Chemistry. a·Jana HudecováPetr Bour
Nov 9, 2011·The Journal of Physical Chemistry. B·Václav ProfantPetr Bouř
Mar 29, 2012·The Journal of Physical Chemistry. B·Maciej KamińskiMagdalena Pecul
Dec 3, 2011·The Journal of Physical Chemistry. B·Jana HudecováPetr Bouř
Sep 10, 2010·The Journal of Physical Chemistry. B·Abil E Aliev, Denis Courtier-Murias
Jan 24, 2012·Analytical Chemistry·Shigeki YamamotoPetr Bouř
Aug 15, 2013·The Journal of Physical Chemistry Letters·Václav ParchaňskýPetr Bouř
Jun 14, 2011·Journal of Chemical Theory and Computation·Noah S BielerMarkus Reiher

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