Exploring the Biointerfaces: Ab Initio Investigation of Nano-Montmorillonite Clay, and its Interaction with RGD Molecules

In our study, we explored how a clay surface modified with Fe and Mg interacts with various RGD molecules. We found specific RGDs that strongly attach to the clay surface. Our calculations showed that the amino group in RGD plays a crucial role in this attachment, suggesting a way to design RGD for clay-based materials. Our calculations established several structural properties that are required to realize strong binding on the surface, including a number of -NH groups and steric effects. Strong binding is crucial since clay strongly binds RGD peptides, prevents detachment, and promotes cell adhesion and migration Additionally, our simulations confirmed that the clay-RGD systems remain stable under ambient conditions.