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Use of Raman and Raman optical activity to extract atomistic details of saccharides in aqueous solution

Fig 8

Raman/ROA spectra of MeGlcA.

Comparison of experimental (exp.) and calculated spectra of MeGlcA. Top left—best fit: Best fit of ¹C₄/⁴C₁/^OS₂/¹S₃ Raman/ROA spectra to experimental data. Top right—MD: Simulated Raman/ROA spectra of the monosaccharide obtained using structures from unbiased MD simulation (MD). Bottom—local-conformers: Calculated ensemble averaged Raman and ROA spectra of the monosaccharide prepared in 4 distinct conformations ¹C₄/⁴C₁/^OS₂/¹S₃ as described in Fig 7.

doi: https://doi.org/10.1371/journal.pcbi.1009678.g008