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

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 fu...

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Bibliographic Details
Published inACS omega Vol. 5; no. 31; pp. 19371 - 19376
Main Authors Oqmhula, Kenji, Hongo, Kenta, Maezono, Ryo, Ichibha, Tom
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 11.08.2020
American Chemical Society (ACS)
Subjects
BASIC BIOLOGICAL SCIENCES
Binding energy
Cadmium sulfide
Conformation
Encapsulation
Molecules
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Summary: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 factors in achieving the XC effects. It is clarified that the improper combination in XC with D3 dispersion force correction leads to overbinding. For achieving a proper combination, the exchange interaction over the longer range to avoid the overbinding was found to be important.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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content type line 23
AC02-06CH11357
USDOE Office of Science (SC), Basic Energy Sciences (BES)
ISSN:2470-1343
2470-1343
DOI:10.1021/acsomega.0c01059