This study explores the optimization of dental resin-based composites through molecular docking and dynamics simulations to address challenges in adhesion and biomechanical performance. Dental resin composites, known for their aesthetic appeal and adhesive properties, are widely used in modern restorative dentistry. However, they face limitations in adhesion and biomechanical properties, necessitating innovative strategies for improvement. The research focuses on the interactions between monomers, fillers, and coupling agents, with a particular emphasis on SiO₂ and TRIS due to their consistent influence on binding energies. Molecular docking simulations assess the binding energies and interactions between these components, providing insights into their adhesive strength. The study identifies HEMA-SiO₂-TRIS as a promising combination for stiffness, BisGMA-SiO₂-TRIS for flexural strength, and EBPADMA-SiO₂-TRIS for balanced mechanical properties. Molecular dynamics simulations, using the Forcite module and COMPASS II force field, extend the analysis to the mechanical properties of dental composite complexes, including Young's modulus, shear modulus, and flexural strength. The findings highlight the importance of SiO₂ and TRIS in promoting strong interactions, emphasizing their role in enhancing adhesion. The study concludes that these findings provide valuable insights into optimizing dental composites for diverse clinical requirements, though further experimental validation is needed to confirm the computational results. Future research should validate the computational findings experimentally and assess the material's response to dynamic environmental factors.This study explores the optimization of dental resin-based composites through molecular docking and dynamics simulations to address challenges in adhesion and biomechanical performance. Dental resin composites, known for their aesthetic appeal and adhesive properties, are widely used in modern restorative dentistry. However, they face limitations in adhesion and biomechanical properties, necessitating innovative strategies for improvement. The research focuses on the interactions between monomers, fillers, and coupling agents, with a particular emphasis on SiO₂ and TRIS due to their consistent influence on binding energies. Molecular docking simulations assess the binding energies and interactions between these components, providing insights into their adhesive strength. The study identifies HEMA-SiO₂-TRIS as a promising combination for stiffness, BisGMA-SiO₂-TRIS for flexural strength, and EBPADMA-SiO₂-TRIS for balanced mechanical properties. Molecular dynamics simulations, using the Forcite module and COMPASS II force field, extend the analysis to the mechanical properties of dental composite complexes, including Young's modulus, shear modulus, and flexural strength. The findings highlight the importance of SiO₂ and TRIS in promoting strong interactions, emphasizing their role in enhancing adhesion. The study concludes that these findings provide valuable insights into optimizing dental composites for diverse clinical requirements, though further experimental validation is needed to confirm the computational results. Future research should validate the computational findings experimentally and assess the material's response to dynamic environmental factors.