Thermodynamic Stability of [60]Fullerene and γ-Cyclodextrin Complex in Aqueous Solution: Free Energy Simulation
作者： Shunsuke Mieda , Atsushi Ikeda , Yasushi Shigeri , Wataru Shinoda
DOI: 10.1021/JP5029905
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摘要: Using a supramolecular approach, water-soluble fullerenes were developed to increase the applicability of in aqueous environments. γ-Cyclodextrin bicapped fullerene (C60·γ-CD) complex was proposed as one strong candidates show high solubility and stability solution. In this work, series free energy simulations C60·γ-CD both water DMSO solution has been carried out understand effect solvents on thermodynamic complex. A observed these solvents, although slightly reduced by addition The illuminated change structure, well solvation structure. two-dimensional map for dissociation elucidated possible pathway single γ-CD from information obtained molecular viewpoint might be useful...
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