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<p>Silver nanoparticles (AgNPs) exhibit unique physicochemical and biological properties that enable a wide-range of applications in medicine, environmental remediation, and chemical sensing. While experimental methods have advanced our understanding of AgNPs, computer simulations have become indispensable for exploring nanoparticle behavior at the atomic scale. This review summarizes recent developments in computational modeling of AgNPs, including silver clusters, using density functional theory (DFT), time-dependent DFT (TDDFT), molecular dynamics (MD), molecular docking, and hybrid methods. Simulation studies elucidate nanoparticle formation, ligand adsorption, surface functionalization, and interactions with biological molecules and chemical environments. Functionalization strategies using plant-derived compounds, peptides, pharmaceutical drugs, ionic liquids, and small organic molecules are critically discussed in relation to nanoparticle stability, surface properties, and functional performance. Applications of coated AgNPs in sensing, antimicrobial treatment, drug delivery, catalysis, and composite material design are discussed, with an emphasis on how simulation-driven insights complement experimental findings. Finally, future directions highlight the growing role of multiscale modeling and biologically realistic simulations in advancing the rational design of AgNPs for biomedical and environmental applications.</p>

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Computational Modeling of Silver Nanoparticles and their Applications: Bridging Simulation and Experiment

  • 期刊论文

  • 发表日期：

    2026年1月13日

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  • Tanakorn Wonglakhon,
  • Yanisa Thepchuay

摘要

Silver nanoparticles (AgNPs) exhibit unique physicochemical and biological properties that enable a wide-range of applications in medicine, environmental remediation, and chemical sensing. While experimental methods have advanced our understanding of AgNPs, computer simulations have become indispensable for exploring nanoparticle behavior at the atomic scale. This review summarizes recent developments in computational modeling of AgNPs, including silver clusters, using density functional theory (DFT), time-dependent DFT (TDDFT), molecular dynamics (MD), molecular docking, and hybrid methods. Simulation studies elucidate nanoparticle formation, ligand adsorption, surface functionalization, and interactions with biological molecules and chemical environments. Functionalization strategies using plant-derived compounds, peptides, pharmaceutical drugs, ionic liquids, and small organic molecules are critically discussed in relation to nanoparticle stability, surface properties, and functional performance. Applications of coated AgNPs in sensing, antimicrobial treatment, drug delivery, catalysis, and composite material design are discussed, with an emphasis on how simulation-driven insights complement experimental findings. Finally, future directions highlight the growing role of multiscale modeling and biologically realistic simulations in advancing the rational design of AgNPs for biomedical and environmental applications.