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

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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Bibliographic Details
Main Authors: Slimane Laref, Fouzi Harrou, Bin Wang, Ying Sun, Amel Laref, Taous-Meriem Laleg-Kirati, Takashi Gojobori, Xin Gao
Format: Article
Language:English
Published: MDPI AG 2023-04-01
Series:Molecules
Subjects:
MD
machine learning
DFT
inhibitor
black phosphorus
thermodynamic
Online Access:https://www.mdpi.com/1420-3049/28/8/3521

Internet

https://www.mdpi.com/1420-3049/28/8/3521

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