Molecular dynamics insights into the interactions of biocompatible synthetic polymer composites with carbon-based...

Molecular dynamics (MD) simulations are extensively employed in biomedical research to explore atomic-level molecular interactions, with broad applications in drug discovery, tissue engineering, and structural biology. This study uses MD simulations to examine the interaction dynamics between graphene oxide (GO) derivatives and two FDA-approved biocompatible polymers, poly(lactic-co-glycolic acid) (PLGA) and poly(ε-caprolactone) (PCL). Custom-built PLGA structures with varying PLA/PGA ratios and PCL were modeled to assess their interactions with GO and reduced graphene oxide (rGO). System stability was evaluated using hydrogen bond occupancy, radius of gyration, potential and binding energies, radial distribution functions, and solvation free energy. Comparative analyses revealed that 75:25 PLGA-GO and 75:25 PLGA-rGO systems exhibited the most stable interaction profiles among PLGA variants, while PCL-GO was the most stable among PCL systems. To our knowledge, this is the first comparative MD study systematically evaluating atomic-scale interactions of GO and rGO with PLGA at different copolymer ratios and with PCL. These findings provide molecular-level insights to guide the design and optimization of polymer-nanoparticle composites for biomedical applications.