Simulation of Peptide-Surface Recognition

The interaction between proteins and the surfaces of inorganic materials is of paramount importance in natural systems. In recent years, the scope of polypeptide surface interactions has been enlarged in different directions also in synthetic systems toward technological contexts. Despite the pivotal role of protein surface interactions in several technologically and socially relevant fields, they are still poorly understood, hindering a rational approach to fully exploit their potential and preventing the related technologies from taking off. Crucial questions remain open, related to the association mechanisms, control of binding events, and preservation of functionality. In this Perspective, we present a concise overview of the current knowledge in this field with emphasis on the computational modeling. We first introduce the motivations for studying peptide surface recognition, and we then illustrate the experimental evidence and the open issues, which lead to the establishment of a theoretical plan for elucidating the association mechanisms and the ability to design and control the recognition events. We denote the main lines of this plan, focusing on our approach and a few recent results by our group, with emphasis on a specific class of systems, namely, interfaces between polypeptides and a gold surface in the presence of water.