Jump to main content
Jump to site search

Issue 4, 2020
Previous Article Next Article

Simulation of Raman and Raman optical activity of saccharides in solution

Author affiliations

Abstract

Structural studies of sugars in solution are challenging for most of the traditional analytical techniques. Raman and Raman optical activity (ROA) spectroscopies were found to be extremely convenient for this purpose. However, Raman and ROA spectra of saccharides are challenging to interpret and model due to saccharides' flexibility and polarity. In this study, we present an optimized computational protocol that enables the simulation of the spectra efficiently. Our protocol, which results in good agreement with experiments, combines molecular dynamics and density functional theory calculations. It further uses a smart optimization procedure and a novel adaptable scaling function. The numerical stability and accuracy of individual computational steps are evaluated by comparing simulated and experimental spectra of D-glucose, D-glucuronic acid, N-acetyl-D-glucosamine, methyl β-D-glucopyranoside, methyl β-D-glucuronide, and methyl β-N-acetyl-D-glucosaminide. Overall, our Raman and ROA simulation protocol allows one to routinely and reliably calculate the spectra of small saccharides and opens the door to advanced applications, such as complete 3-dimensional structural determination by direct interpretation of the experimental spectra.

Graphical abstract: Simulation of Raman and Raman optical activity of saccharides in solution

Back to tab navigation

Supplementary files

Article information


Submitted
18 Oct 2019
Accepted
11 Dec 2019
First published
13 Jan 2020

This article is Open Access

Phys. Chem. Chem. Phys., 2020,22, 1983-1993
Article type
Paper

Simulation of Raman and Raman optical activity of saccharides in solution

V. Palivec, V. Kopecký, P. Jungwirth, P. Bouř, J. Kaminský and H. Martinez-Seara, Phys. Chem. Chem. Phys., 2020, 22, 1983
DOI: 10.1039/C9CP05682C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements