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  • Article title
  • Abstract
  • Keywords
  • Introduction
  • Materials and methods
    • Modelling and preparation of the remdesivir structure
    • Modeling and preparation of the structure of beta-cyclodextrin and its derivatives
    • Encapsulation of remdesivir through molecular docking simulations
    • Mechanistic insights gained from molecular dynamics simulations
      • Preparation of 1-octanol solutions saturated with water
      • Identification of motion in molecular dynamics simulations
      • Analysis of molecular dynamics simulations data
  • Results
    • Optimization and frequency calculations of remdesivir and beta-cyclodextrin derivatives
    • Encapsulation of remdesivir through molecular docking simulations
    • Molecular interactions involved in the encapsulation of remdesivir
    • Insights into mechanisms through molecular dynamics simulations
      • Molecular motion in systems with water-saturated 1-octanol
      • Root mean square deviation (RMSD)
      • Radial distribution function (RDF)
      • Radius of gyration (Rg)
      • Solvent accessible surface area (SASA)
  • Discussion
  • Conclusion
  • Additional information
  • References
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