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

Table 7

ϕ/θ restrain values of MeGlcA.

Restrain values [rad] of ϕ/θ puckering coordinates used in biased MD simulations of methyl-β-d-glucuronic acid yielding ¹C₄/ ⁴C₁/^OS₂/¹S₃ conformers. ¹C₄ and ⁴C₁ conformer were restrained only in θ puckering variable.

doi: https://doi.org/10.1371/journal.pcbi.1009678.t007