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

doi:10.1371/journal.pcbi.1009678

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

Fig 7

MeGlcA free energy surface and sampled structures.

Left: Calculated FES of MeGlcA in ϕ/θ puckering coordinates. Middle: Calculated FES, together with 250 extracted structures from unbiased 500 ns MD simulations (MD). Right: Calculated FES, together with 250 extracted structures per each biased 200 ns MD simulation(biased MD; ¹C₄/⁴C₁/^OS₂/¹S₃; restrain {ϕ, θ} values in Table 7). All plots are shown as equal area Mollweide projection.

doi: https://doi.org/10.1371/journal.pcbi.1009678.g007