Gold nanoparticles (NPs) chemically modified with peptides have important applications in drug delivery. The nature and strength of NP-peptides interactions affect the properties of NPs. Their interactions consist of nonbonding (Lenard-Jones and electrostatics) and weak covalent bonding, such as thiol-Au. Moreover, amino acid residues of peptides can display various protonation states at the NP interface due to the local complex interactions around NP surfaces and the difference of local ion concentration, water concentration and pH compared to the bulk environment. In this study, Reactive forcefield (ReaxFF) molecular dynamics (MD) simulations were performed to study both physical and chemical properties of peptide-grafted Au NPs. The different factors, including surface packing density, types of peptides, and grafted chain length have been systematic studied. Our studies with ReaxFF MD simulations will provide better understanding of Au NPs’ properties by incorporating chemical reactions.

Peptide-grafted gold nanoparticles studied with ReaxFF MD simulations

256th National Meeting (2018)

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