Organic Functionalization of Metal Oxide Surfaces: An Atomic Scale Modeling Approach

We analyze from a computational viewpoint the conformational and dynamical properties of the interesting oligopeptide that is reported to bind specifically to titania surfaces. First-principles simulations based on Density Functional Theory (DFT) and classical Molecular Dynamics (MD) are carried out to investigate both the structure and the stability of single amino acids and of the full peptide on the (101) surface of TiO2 in the anatase crystalline structure. Moreover the strength of the adhesion is estimated by pulling the peptide away from the surface. Our results shed light on the role played by some amino acids that are known to be essential in selective adsorption on TiO2, as well as on the peptide structural conformation upon the surface.