• • MD simulations provide atomic-level insights into adsorption mechanisms, enabling rational design of adsorbents with enhanced capacity and selectivity, as demonstrated in studies of hierarchical porous carbon for antibiotic removal (Xu et al., 2025).
• • In bioremediation, MD combined with molecular docking identifies key enzyme-substrate interactions, as shown for laccase-mediated degradation of industrial dyes (Pande et al., 2022), facilitating engineering of robust biocatalysts.
• • MD simulations reveal competitive adsorption and transport phenomena, such as CO2/H2O in graphene nano-slits (Fan et al., 2025), guiding membrane design for efficient gas separation.
• • Integration of MD with AI and machine learning is poised to overcome current computational bottlenecks, enabling high-throughput screening and accurate prediction of pollutant-material interactions, thus accelerating the development of next-generation remediation technologies.