Molecular modelling study of the 2:1 γ-cyclodextrin:C<inf>60</inf> complex. Dummy atoms simulating bond electron distribution

Pascal Bonnet, Ivan Beà, Carlos Jaime, Luc Morin-Allory

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9 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)251-260
JournalSupramolecular Chemistry
Volume15
Issue number4
DOIs
Publication statusPublished - 1 Jun 2003

Keywords

  • Cyclodextrins
  • Fullerene
  • Inclusion complexes
  • Molecular dynamics
  • Molecular modelling

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