Molecular simulations of biomolecules-inorganic interactions for hybrid material design

The adsorption of proteins to bio-material surfaces strongly affects the cellular response and consequently plays a key role in the bio-compatibility of medical implants. In order to define design criteria to promote surface bio-activation of metal surfaces we employed molecular simulations of different protein sequences. We have studied the conformational behavior of a previously selected gold-binding peptide on gold surface, alone and in conjugation with cell binding motifs, via molecular dynamics simulations. We found the conjugation of the peptide with the cell ligand sequence IKVAV offers the possibility to employ non covalent binding moieties to promote surface bio-activation of gold. This in silico approach could represent a tool to screen other sequences and characterize their adsorption to promote bio-activation not only of gold but also of other metal surfaces.