期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 4, 页码 1983-1993出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp05682c
关键词
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资金
- programme Projects of Large Research, Development, and Innovations Infrastructures [CESNET LM2015042]
- Czech Science Foundation [19-19561S]
- Ministry of Education [LTC17012]
- European Regional Development Fund OP RDE [CZ.02.1.01/0.0/0.0/16_019/0000729]
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 beta-d-glucopyranoside, methyl beta-d-glucuronide, and methyl beta-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.
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