Use of Raman and Raman optical activity to extract atomistic details of saccharides in aqueous solution
Fig 4
Comparison of experimental (exp.) and calculated spectra of M13 disaccharide. Top left—best fit: Best fit of md1/md2/md3/md4 Raman/ROA spectra to experimental data. Top right—MD: Simulated Raman/ROA spectra obtained using structures from unbiased MD simulation (MD). Bottom—local-conformers: Calculated ensemble averaged Raman/ROA spectra of M13 disaccharide prepared in 4 distinct conformations md1/md2/md3/md4 as described in Fig 3.