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Synergy of Small Antiviral Molecules on a Black-Phosphorus Nanocarrier: Machine Learning and Quantum Chemical Simulation Insights

Favipiravir (FP) and Ebselen (EB) belong to a broad range of antiviral drugs that have shown active potential as medications against many viruses. Employing molecular dynamics simulations and machine learning (ML) combined with van der Waals density functional theory, we have uncovered the binding c...

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Detalles Bibliográficos
Autores principales:	Laref, Slimane, Harrou, Fouzi, Wang, Bin, Sun, Ying, Laref, Amel, Laleg-Kirati, Taous-Meriem, Gojobori, Takashi, Gao, Xin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10142408/ https://www.ncbi.nlm.nih.gov/pubmed/37110754 http://dx.doi.org/10.3390/molecules28083521

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