A Molecular Dynamics Simulation of the Stability-Limited Growth Mechanism of Peptide-Mediated Gold-Nanoparticle Synthesis



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The bindingof a 12-residue peptide to a Au {111} surface and nanoparticles with different sizes result in various equilibrium structures and stabilities due to the surface morphology. The equilibrium structures are represented by the distance of peptide atoms to Au surface and the stabilities of peptide residues are represented by the average change of dihedral angles.