Table 2. ΔG of the Interaction between Au3 and Phe, Trp, and Tyr in the Gas Phase (g) and Water Solvation (aq).
| complex | adsorption site | ΔGg (kcal/mol) | ΔGaq (kcal/mol) |
|---|---|---|---|
| Au3·Phe_1 | N atom | –15.87 | –12.97 |
| Au3·Phe_2 | C atom | –4.55 | –3.09 |
| Au3·Phe_3 | C atom | –4.40 | –3.70 |
| Au3·Phe_4 | O atom | –5.18 | –2.38 |
| Au3·Phe_5 | O atom | –1.62 | –1.10 |
| Au3·Trp_1 | N atom | –17.29 | –13.78 |
| Au3·Trp_2 | N atom | 0.58 | 0.13 |
| Au3·Trp_3 | C atom | –2.81 | 1.01 |
| Au3·Trp_4 | O atom | –9.69 | –7.09 |
| Au3·Trp_5 | O atom | –5.29 | –3.90 |
| Au3·Tyr_1 | N atom | –14.11 | –9.60 |
| Au3·Tyr_2 | C atom | –9.71 | –6.17 |
| Au3·Tyr_3 | O atom | –0.90 | 2.01 |
| Au3·Tyr_4 | O atom | –5.88 | –3.40 |
| Au3·Tyr_5 | O atom | –0.69 | –0.81 |