Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes

  title={Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes},
  author={Kenji Oqmhula and Kenta Hongo and Ryo Maezono and Tom Ichibha},
  journal={ACS Omega},
  pages={19371 - 19376}
We investigated the reliability of ab initio methods to predict the binding energies of molecular encapsulation complexes. Vast possibilities for the docking conformations were screened down to a couple of geometries using a semiempirical docking simulation. For the candidates, we applied density functional theory (DFT) with several exchange–correlation (XC) functionals to evaluate the binding energy. We carefully selected and compared the functionals to elucidate the role of the characteristic… 

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