Peptide–zinc oxide interaction: Finite element simulation using cohesive zone models based on molecular dynamics simulation

• We analyzed the binding capabilities of a ZnO attracted peptide by MD simulations.
• Multiscale simulations through coupling MD simulation results with FEM simulations.
• The averaged results of the MD simulations were used as basis for FEM simulations.
• Showing the influence of the Elastic modulus on the FEM simulations.

In this study, a multiscale simulation approach of coupling molecular dynamics (MD) and finite element method (FEM) simulations was established to investigate the mechanical properties of a ZnO–peptide material. MD simulations of a single 6-mer peptide adsorbed on the polar ZnO(0001)–O surface were performed to calculate the adsorbed peptide conformations and their adsorption force parameters, which were used to estimate mechanical properties of the ZnO–peptide composite material in three point bending tests using FEM simulations. The results from the multiscale simulations revealed that the influence of the Elastic modulus of the peptide on the material properties of the composite differs depending on the elastic properties of the cohesive zone. For developing a nanocomposite based on ZnO and a peptide, this dependency should be carefully considered and used to create stronger nanocomposites. Based on these simulation results, a set of binding affinities of the peptide and mechanical properties like the crack opening displacement of ZnO–peptide material could be predicted.

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