Use of Raman and Raman optical activity to extract atomistic details of saccharides in aqueous solution
Fig 3
M13 free energy surface and sampled structures.
Left: Calculated free energy surface (FES) of M13 disaccharide in {ϕ1, ϕ2} dihedral angles. Middle: Calculated FES, together with 250 extracted structures from unbiased 500 ns MD simulations (MD). Right: Calculated FES, together with 250 extracted structures for each biased 200 ns MD simulation (biased MD; md1/md2/md3/md4; restrain {ϕ1, ϕ2} values in Table 2). White regions represent area with the free energy >40 kJ/mol.