Optimal Atomistic Modifications of Material Surfaces: Design of Selective Nesting Sites for Biomolecules

A methodology of optimal modification of material surfaces is developed to design selective nesting sites for inorganic, organic, and biological molecules. Surfaces are modified by atomic dopants and charged ligands in such a way that the created local electric fields form selective Coulombic traps for the adsorbed molecules. The methodology is demonstrated by molecular dynamics simulations of short peptides docked in nesting sites designed on graphene sheets substitutionally doped with B and N atoms. The image shows the electrostatic potential distribution of a docked peptide.