(376bb) Protein Corona on a Gold Nanoparticle Studied with Discontinuous Molecular Dynamics and Atomistic Molecular Dynamics Simulations

Multiple proteins adsorbed on nanoparticles (NPs) give rise to protein corona and alter NPs’ surface properties. Gold nanoparticles have been widely used in biomedicals. Fundamental studies of protein corona formation on gold nanoparticles in an aqueous environment at the molecular and atomistic levels have critical applications in biodetection using surface-enhanced Raman spectrum as well as drug delivery. To achieve computational efficiency, highly efficient event-driven discontinuous molecular dynamics (DMD) simulations with atomistic resolution were first performed in an implicit water environment to simulate multiple protein adsorption on a gold NP. Subsequently, Atomistic molecular dynamics (MD) simulations in explicit water were conducted to study the protein-NP’s interactions in the higher resolution. The combination of DMD and MD simulations at different scales estimated the packing structure and orientations of the adsorbed proteins, packing density and adsorption isotherm on a gold NP, as well as the proteins’ secondary structure alternation.