Browsing by Author "Nashra Fatima,Ekhlakh Veg, Tahmeena Khan"

Filter results by typing the first few letters
Now showing 1 - 1 of 1
  • Thumbnail Image
    Item
    A Brief Review on the Exploration of Nanocomposites and Their Properties Through Computational Methods for Biological Activity Evaluation
    (MDPI, 2025) Nashra Fatima,Ekhlakh Veg, Tahmeena Khan
    This brief review examines the application of various computational approaches to investigate the physicochemical and interfacial properties of nanocomposite systems. Density functional theory (DFT), a quantum-mechanical technique, examines the fundamental properties of nanomaterials. Molecular docking studies have also been explored to show how different biological macromolecules can interact and bind with the nanoparticles (NPs’) surface, along with the molecular dynamics (MDs) simulations, which further strengthen the docking findings. Furthermore, nanotoxicology, a comparatively less explored field, has also been introduced, providing an insight into the interactions between nanomaterials and the environment and biological systems, including the harmful consequences.