In this study, molecular dynamics simulations were implemented to investigate the atomic-level interactions of three different biopolymers (Gum Tragacanth, pectin, and carrageenan) on Fe3O4 nanoparticles. The main purpose was to achieve a deep understanding of the adsorption dynamics between these biopolymers and magnetic nanoparticle. In this respect, initially, the adsorption models were simulated under NVT conditions, and consequently, in-depth analyses of interaction energies, concentration profiles, and radial distribution functions were conducted. According to the obtained results, a strong adsorption of all three biopolymers on nanoparticles surface was observed, caused mainly by hydrogen bonds and van der Waals forces. However, Fe3O4/carrageenan demonstrated the strongest binding affinity among the biopolymer-nanoparticle pairs. This research provides critical atomic-level insights into biopolymer-nanoparticle interactions, bridging a significant knowledge gap and enhancing the understanding and potential application of Fe3O4-based materials in cuttingedge biomedical technologies.
