Ab initio evaluation of complexation energies for cyclodextrin drug inclusion complexes

We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3 dispersion force correction and including sufficient proporti...

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Bibliographic Details
Published inarXiv.org
Main Authors Oqmhula, Kenji, Hongo, Kenta, Maezono, Ryo, Ichibha, Tom
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 06.01.2020
Subjects
Argon
Cyclodextrins
Dimers
Exchanging
Inclusion complexes
Monte Carlo simulation
Physics - Chemical Physics
Physics - Materials Science
Van der Waals forces
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Summary:We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3 dispersion force correction and including sufficient proportion of exact-exchange in long-ranged interaction can comparatively reliably estimate the binding strength. Our finding agrees with a previous ab initio study on argon dimer. However we found that even such functionals may not be able to distinguish the energy differences among different conformations.
ISSN:2331-8422
DOI:10.48550/arxiv.2001.01548