This project was dedicated to the computational study of the molecular mechanisms of protein-glycosaminoglycan (GAG) interactions. GAGs are key components of the extracellular matrix that regulate numerous biological processes through their interactions with a manifold of proteins.
The main objective was to develop and apply computational approaches (molecular docking, molecular dynamics simulations) for the characterization of protein-GAG complexes. The computational predictions were validated by available experimental data.
The project contributed to the growing body of computational tools and knowledge for studying the interactions between proteins and glycosaminoglycans. The established group continues to expand the research in this area with newly funded projects.