Table 9:
Absolute hydration free energy values (kcal/mol)a for four alchemical transformation pathways. The bold numbers are the differences between the free energy values with respect to the reference numbers.
| Transformation | S0[6, 2, 0.5, 12] | S0[6, 2, 0.2, 17.3] | S2[6, 2, 0.2, 50] | S2*[2, 2, 0.5, 1] | Ref. | ||||
|---|---|---|---|---|---|---|---|---|---|
| phenanthrene → 0 | 5.91(02) | 0.01 | 6.36(07) | 0.44 | 5.70(16) | 0.22 | 5.85(05) | 0.07 | 5.92(03) |
| 7CPIb → 0 | 7.40(06) | 0.05 | 8.20(06) | 0.75 | 7.41(08) | 0.04 | 7.50(05) | 0.05 | 7.45(03) |
| phenoxide ion → 0 | 79.50(09) | 8.01 | 71.95(08) | 0.46 | 71.56(05) | 0.07 | 71.51(07) | 0.05 | 71.49(02) |
| anilinium ion → 0 | 50.89(06) | 0.04 | 51.14(07) | 0.29 | 50.84(06) | 0.01 | 50.81(06) | 0.04 | 50.85(03) |
| Avg. Δc | 2.03 | 0.49 | 0.09 | 0.05 | |||||
a
The absolute hydration free energy values are obtained by concerted scheme and analyzed using the TI method. Standard errors are shown in parentheses (multiplied by 102). Ref. is the values obtained from ACES calculations, sampled 4X greater with more independent trials and λ windows, and analyzed with BAR method (see Methods section 3.4 for details).
b
7-cyclopentanylindole
c
The average free energy differences with respect to the reference,