Interaction Mechanism of RGD Tripeptide on Different Surfaces of Mg and Mg Alloys: A First-Principles Study

Functional Arg-Gly-Asp (RGD) tripeptide has a tremendous potential in clinical applications to accelerate the endothelialization of Magnesium (Mg) alloy vascular stent surface. The interaction mechanism RGD on different surfaces Mg and is important for promoting development stent, yet still unclear. In present work, first-principles calculation within density functional theory (DFT) was performed investigate mechanism. electron redistribution, effect alloying elements changes states adsorption systems were studied. results revealed that interacted with (0001), Mg(112¯0) Mg(101¯1) through ligand covalent bond; pronounced localization electrons promoted compared Mg(0001) surface; Zn/Y/Nd improved RGD. Calculated could provide insight biomolecule Mg-based surfaces, point out some directions future experimental efforts.