99(P41) 溶液中の糖鎖のコンピュータを利用した立体構造解析(ポスター発表の部)

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For the determination of 3D molecular structure and absolute configuration of polysaccharide compounds, an X-ray crystallography method is the most powerful technique. However, the method can not be used if a compound does not crystallize. A general technique for determination of the stereo structure and stereochemistry is the use of chemical reaction to decompose into small fragments for relating with the known compounds. If both methods can not work, or to determine stereo structures in solution, the NMR data and stereo structure calculation by computer can be used effectively. Its appearance some years ago, that is an epoch-making method of analyzing the 3D molecular structure of natural organic compounds in solution, can be used as an important method. This calculation algorithm can be classified into the two categories. The first is the method to use the Descartes coordinates system for describing 3D positions of atoms in a molecule, is generally used. The second is the DADAS (Distance Analysis in Dihedral Angle Space) method, using the dihedral angle coordinates system. This is used in the MolSkop as the DADAS90 program for calculations of molecular structures, using the distance constraints from the NMR data. It is simply rotating the defined chemical bond as the variable, with fixed the bond lengths, bond angles. The DADAS90 can determine stable stereo molecular structures of polysaccharides from the aspects of conformers. The new technique, used by computer, with the MolSkop system and the sugar structure library newly developed, has been applied for steric positioning analysis of oligosaccharide.
天然有機化合物討論会の論文
1997-07-20

99(P41) 溶液中の糖鎖のコンピュータを利用した立体構造解析(ポスター発表の部)

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