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

[Image: see text] 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...

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Detalles Bibliográficos
Autores principales: Oqmhula, Kenji, Hongo, Kenta, Maezono, Ryo, Ichibha, Tom
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7424588/
https://www.ncbi.nlm.nih.gov/pubmed/32803030
http://dx.doi.org/10.1021/acsomega.0c01059

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7424588/
https://www.ncbi.nlm.nih.gov/pubmed/32803030
http://dx.doi.org/10.1021/acsomega.0c01059

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