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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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| Publicado no: | ACS Omega |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7424588/ https://ncbi.nlm.nih.gov/pubmed/32803030 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c01059 |
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