Large Enantiospecificity of Step–kink Metal Surfaces: Contributions from the Backbone and Side Chain of α-Amino Acids

Designing step–kink metal surfaces with large enantiospecificity for multiple enantiomers is an important goal for the pharmaceutical industry. Here, we use density functional theory simulations to systematically study the enantiospecificity of the (531) surfaces of Ag, Cu, Pd, and Pt for α-amino acids. This leads us to propose a step–kink metal surface, Pt(531), which presents considerable enantiospecificity for a variety of α-amino acids, such as alanine, α-aminobutyric acid, valine, leucine, phenylalanine, serine, cysteine, and 3-aminoalanine. Further, we explored the role that the molecular backbone and the side chain play in the enantiospecific binding, and found that the backbone dominates the enantiospecificity of step–kink surface for α-amino acids, especially for nonpolar ones.