超分子希少糖の結晶構造における水素結合ネットワーク

鎌倉達也, 石井知彦, 妹尾辰也, 田口弘明, 坂根弦太, 小笠原一禎

希少糖, DV-Xα分子軌道法, 結晶構造
Rare sugars are defined by 'The International Society of Rare Sugars' as "monosaccharides and their derivatives that rarely exist in nature".  In contract, sugar in nature large amounts called natural sugar.  Although isomerization from natural monosaccharide to rare sugar is very difficult for the organic chemists, a novel enzyme called DTE (D-tagatose-3-epimerase) has been discovered.  The DTE isomerizes from D-fructose to D-allulose.  In this work, we synthesized the single crystal of the supramolecule rare sugar (SRS), and the crystal structural data have been obtained.  And we tried to study the hydrogen-bonding network by means of 3D wave-function visualization of the D,L-Sorbose SRS.  The single crystal of the D,L-Sorbose SRS is analyzed by X-ray diffraction method, and analyzed the absolute coordinate of the crystal using the application "Crystal Structure" from the diffraction profiles.  Then, we observed the hydrogen-bonding network by visualization of a wave function by electric state calculation using DV-Xα method.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

28

1&2

170

174