The 2:1 γ-cyclodextrin:C60 inclusion complex was studied by molecular dynamics simulations with the AMBER package. Dummy atoms were used to incorporate the various electron densities on the fullerene bonds into the molecular mechanics scheme. According to our MD simulations, the two γ-cyclodextrins adopt a V-shape in the complex, which strengthens some intermolecular hydrogen bonds. Fullerene interacts better with O2 than with O3 oxygens (from the secondary hydroxyl groups on C2 and C3, respectively); no interactions with glycosidic O4 were detected.
|Publication status||Published - 1 Jun 2003|
- Inclusion complexes
- Molecular dynamics
- Molecular modelling