Molecular dynamics simulation of peptide attachment on Al-based surfaces

Abstract Biofouling is a serious problem for devices or facilities working in marine environment that needs to be solved. Modifying the contact surface with antimicrobial peptides is a promised technique to inhibit biofouling. However, the attachment behaviors of peptides on targeted surface need to be fully understood before using them as marine antifouling agents. In this study, the molecular dynamics simulation was employed to analyze the attachment behaviors of peptides on eight different Al-based surfaces at an atomistic level under two environmental conditions. The simulation results indicate that the distribution of surface atoms has a great influence on the attachment performance of peptides. Since water molecules can hinder the attachment of peptides, surface modification is feasible to bind peptides. Three common active groups, amino, hydroxyl, and carboxyl, modified to the surface can effectively capture peptides. These findings can contribute to discover the interfacial interactions between peptide and surface, which has a guiding significance for the use of new peptides in ship antifouling.