Table 2.

Net contribution of polarization to peptide adsorption on even Au surfaces in comparison to the net contribution of epitaxial interaction . The main contributions are the polarization energy per peptide and the loss in polarization energy by replaced surface-bound water .

surface	peptide	net attraction by polarizationa (kJ mol−1)	net attraction by epitaxyb (kJ mol−1)	contributions to net attraction by polarization
				peptide (kJ mol−1)	replaced surface-bound waterc
					(kJ mol−1)	no.
Au {1 1 1}	A3	−28 ± 4 [−6 ± 16]	−260 ± 20	−80	+74	31
	Flg-Na3	−12 ± 4 [−10 ± 16]	−260 ± 20	−82	+72	30
Au {1 0 0}	A3	−16 ± 12 [+10 ± 16]	−38 ± 20	−23	+33	15
	Flg-Na3	−80 ± 20 [−69 ± 8]	0 ± 20	−77	+9	4

^aExact values from the difference in polarization energy of the peptide solution relative to a pure aqueous interface for an image plane located at the jellium edge (figure 4). The values in square brackets are simplified additive estimates .

^bFrom Heinz et al. [12]. Using the more accurate CHARMM-METAL force field, lower epitaxial adsorption energies of −160 kJ mol⁻¹ (A3) and −80 kJ mol⁻¹ (Flg-Na₃) on {1 1 1} surfaces were reported [15].

^cEstimates from an average number count of replaced surface-bound water molecules.