Table 1. Multistep Calculation of the Free Energy of Adsorption of a Single CHP1404 Molecule to the Graphite–Water Interface^a.

step	quantity	action	system	CHP1404 ΔG (kcal/mol)	scram1404 ΔG (kcal/mol)
1	ΔGapplyconform	apply conform. restraint	solution	+29.58 ± 0.05	+25.38 ± 0.03
2	ΔGapplyorient	apply orient. restraintb	solution	+4.10	+4.10
3	ΔGadsorbrestrained	adsorption with restraints	graph–soln	–69.21 ± 0.61	–47.47 ± 0.18
4	ΔGreleaseorient	release orient. restraint	graph–soln	–0.03 ± 0.00	–4.17 ± 0.01
5	ΔGreleaseconform	release conform. restraint	graph–soln	–0.62 ± 0.04	–8.41 ± 0.48
total	ΔGadsorb	sum		–36.19 ± 0.70	–30.58 ± 0.69

^aThe calculation is also performed for a peptide with the same amino acid composition but a scrambled sequence (scram1404). See Methods and Figure S5 of the SI for more details.

^bCalculated analytically by eq 5.