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Theoretical Study of the β-Cyclodextrin Inclusion Complex Formation of Eugenol in Water
The interaction between eugenol and β-cyclodextrin in the presence of water is studied by molecular mechanics and dynamics simulations. A force field model is used in molecular mechanics to determine the interaction energy and the complex configuration at the absolute minimum. The van der Waals term...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017285/ https://www.ncbi.nlm.nih.gov/pubmed/29673173 http://dx.doi.org/10.3390/molecules23040928 |