Use of Raman and Raman optical activity to extract atomistic details of saccharides in aqueous solution
Fig 6
Comparison of experimental (exp.) and calculated spectra of M16 disaccharide. Top left—best fit: Best fit of md1/md2/md3/md4/md5/md6 Raman/ROA spectra to experimental data. Top right—MD: Simulated Raman/ROA spectra of disaccharide obtained using structures from unbiased MD simulation (MD). Bottom—local-conformers: Calculated ensemble averaged Raman and ROA spectra of disaccharide prepared in 6 distinct conformations md1/md2/md3/md4/md5/md6 as described in Fig 5.