Lysozyme Adsorption and Desorption on the Azobenzene Self-Assembling Surfaces Studied with Molecular Dynamics Simulations

The reversible photosponsive isomerization of the azobenzene and its derivatives can control protein structure in an aqueous environment with the alternation of visible and UV lights for very promising applications in drug delivery and biomaterials. However, protein adsorption/desorption behavior on the azobenzene self-assembled monolayer surface (Azo-SAMs) is still unknown. In this study, atomistic molecular dynamics simulations were performed to study lysozyme adsorption and desorption on a silica surface grafted with Azo-SAMs. Protein structural arrangements (i.e., the shape and secondary structures), its mobility and the interactions with the surfaces, as a function of the azobenzene SAMs density and morphology, are systematically investigated.