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Inclusion of Levodopa into β-Cyclodextrin: A Comprehensive Computational Study

[Image: see text] This study focused on the inclusion of levodopa (LVDP) into β-cyclodextrin (BCD) using various computational methods such as quantum mechanics (QM), molecular dynamics/steered molecular dynamics (MD/SMD), and QM/molecular mechanics/Poison–Boltzmann surface area (QM/MM/PBSA). The QM...

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Detalles Bibliográficos
Autores principales:	Rezaeisadat, Morteza, Salehi, Nafiseh, Bordbar, Abdol-Khalegh
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8459354/ https://www.ncbi.nlm.nih.gov/pubmed/34568661 http://dx.doi.org/10.1021/acsomega.1c02637

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