Simulation of Raman and Raman optical activity of saccharides in solution

0521862 - ÚOCHB 2021 RIV GB eng J - Journal Article
Palivec, Vladimír - Kopecký, V. - Jungwirth, Pavel - Bouř, Petr - Kaminský, Jakub - Martinez-Seara, Hector
Simulation of Raman and Raman optical activity of saccharides in solution.
Physical Chemistry Chemical Physics. Roč. 22, č. 4 (2020), s. 1983-1993. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT(CZ) LTC17012; GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GA19-19561S
Institutional support: RVO:61388963
Keywords : density functional theory * activity spectra * molecular dynamics
OECD category: Physical chemistry
Impact factor: 3.676, year: 2020
Method of publishing: Open access
https://pubs.rsc.org/en/content/articlelanding/2020/CP/C9CP05682C#!divAbstract

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.
Permanent Link: http://hdl.handle.net/11104/0306415