“…Some previous studies have found that the VUVCD spectra are sensitive to the equilibrium structures of monosaccharides in aqueous solution, such as the gauche (G) and trans (T) conformations of the hydroxylmethyl group at C-5, and the α-and β-anomer configurations of the hydroxyl group at C-1 [3,17,24,25]. However, since the pairwise relationships between the structures and VUVCD of monosaccharides remained unclear from these experimental results, we have recently measured the VUVCD spectra of various methyl aldopyranosides including methyl α-D-glucopyranosides in aqueous solution [19,20] using a synchrotron-radiation (SR) VUVCD spectrophotometer at the Hiroshima Synchrotron Radiation Center [21,28]. Using the time-dependent density functional theory (TDDFT) and molecular dynamics (MD) simulations involving explicit water molecules [15,35,40], we theoretically revealed that the GT and GG rotamers exhibited negative and positive CD around 170 nm, respectively, while the α-and β-anomer configurations showed negative and positive CD around 160 nm, respectively [19,20].…”