シクロデキストリンによるダイオキシンの包接効果に関する分子科学的シミュレーション

概要

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Molecular mechanics (MM) and molecular dynamics (MD) simulations served to investigate the interaction of 2,3,7,8-tetrachlorodibenzodioxin (PCDD) and cycolodextrins (CD) in gas phase and water model, α-, β-, γ-CD were used for the complex formation in this study. The more energetically stable complexes by inclusion with CD calculated based on MM were obtained compared with PCDD and CD alone, respectively. The structural information about the prefered complex formation by inclusion from the MD simulations was also obtained, and the relative stability of complex and the involved molecular interactions were determined. The results of the present MM and MD calculations were discussed, and compared with chemical structures and the relative stability of complexes.
山口県立大学の論文
2006-03-25