Table 3. Optimal Adsorption Sites of Au₃ with 20 Natural AAs in the Gas Phase and Water Solvation and the Computed ΔG.

complex	optimal adsorption site (g)	optimal adsorption site (aq)	ΔGg (kcal/mol)	ΔGaq (kcal/mol)
Au3·Tyr	N atom in NH2	N atom in NH2	–14.11	–9.60
Au3·Val	N atom in NH2	N atom in NH2	–13.77	–11.31
Au3·Ile	N atom in NH2	N atom in NH2	–13.52	–11.98
Au3·Ser	N atom in NH2	N atom in NH2	–12.88	–9.93
Au3·Leu	N atom in NH2	N atom in NH2	–12.73	–9.77
Au3·Gly	N atom in NH2	N atom in NH2	–12.59	–9.33
Au3·Asp	N atom in NH2	N atom in NH2	–12.06	–10.74
Au3·Thr	N atom in NH2	N atom in NH2	–10.71	–9.56
Au3·Glu	N atom in NH2	N atom in NH2	–9.87	–7.71
Au3·Pro	N atom in NH	N atom in NH	–8.58	–6.18
Au3·Arg	N atom in NH	N atom in NH	–21.04	–16.16
Au3·His	N atom in imidazolyl	N atom in NH2	–20.09	–13.37
Au3·Lys	N atom in NH2	N atom in NH2	–19.17	–15.12
Au3·Asn	N atom in NH2	N atom in NH2	–19.13	–12.36
Au3·Gln	N atom in NH2	N atom in NH2	–17.87	–10.35
Au3·Trp	N atom in NH2	N atom in NH2	–17.29	–13.78
Au3·Met	S atom	S atom	–17.09	–12.80
Au3·Cys	N atom in NH2	S atom	–17.01	–11.31
Au3·Ala	N atom in NH2	N atom in NH2	–16.96	–13.08
Au3·Phe	N atom in NH2	N atom in NH2	–15.87	–12.97