This study presents a theoretical investigation of bidentate chelators for Pb 2 ⁺ removal from aqueous systems using molecular dynamics simulations. Specifically, β-diketone- and dithiooxamide-based ligands, including a nanostructured derivative (LIG2), were evaluated to assess their coordination behavior, stability, and binding affinity toward lead ions. Simulations were conducted for 100 ns to ensure adequate conformational...