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Models of the peptides in the simulation. (a) Peptide A3 was identified from a phage display library and is charge-neutral. (b) Peptide Flg-Na3 is a common binding motif to Au {1 1 1} and Pd {1 1 1} surfaces and contains 3 Na+ ions to compensate three negative charges on the Asp side chains. Peptide models were employed in zwitterionic form and the charge state of the side chains corresponds to pH = 7.
