Ab Initio investigation of bio-interfaces

The interaction of amino acids with clay minerals results in the formation of novel biomaterial nanocomposite systems promising such as for bone tissue regeneration through osteogenesis. Therefore, an atomistic understanding of nano clay interaction with biologically relevant materials is of great importance. In this respect, we investigated the interaction of eleven unnatural amino acids with Fe and Mg co-doped montmorillonite clay using density functional theory calculations. Fe doping gives rise to a ferromagnetic ground state with a magnetic moment of around 4 μ_B/Fe. Our calculations indicated a substantial electrostatic interaction between all amino acid molecules and the clay surface. We identified the amino acids with large binding energies. Our calculations pointed out that the amino group has the dominant role in the binding of amino acids on the clay surface. An atomistic understanding of amino-acid/clay interaction will pave the way for the rational design of amino acids and help to elucidate the clay-integrin interaction.