Adsorption of Ionic Peptides on Inorganic Supports

Molecular dynamics (MD) simulations were performed to investigate the adsorption mode of a short three-residue peptide, namely H-Lys-Glu-Lys-NH2, having only hydrophilic amino acids with alternating negative and positive charges, on titanium dioxide, muscovite mica, and graphite surfaces and to characterize its conformational behavior upon adsorption. In agreement with experimental data, the peptide and its aggregates can weakly adsorb on graphite, and strongly adsorb on both titanium dioxide and muscovite, engaging direct and indirect interactions (mediated by calcium and potassium ions) with the surface atoms through the amino acid side chains.