Table 1.
Binding free energies in kcal/mol obtained from explicit simulations (CHARMM) at different Z distances as the difference between the free energy for the contact pair and the average energy for distances greater than 10 Å. Standard errors are given in parentheses. Values obtained at z=0, 12 Å, and 24 Å are compared with values obtained previously in decane, octanol, and water by de Jong et al.29.
| 0 | 4 | 8 | 12 | 16 | 20 | 24 | ||
|---|---|---|---|---|---|---|---|---|
| Acetamide | CHARMM | −3.20 (0.02) |
−2.23 (0.04) |
−1.22 (0.05) |
−0.64 (0.03) |
−0.68 (0.06) |
−0.46 (0.03) |
−0.39 (0.01) |
| GROMOS29 | −4.21 | 0.06 | 0.13 | |||||
| OPLS29 | NA | −0.31 | 0.04 | |||||
| Methanol | CHARMM | −2.16 (0.03) |
−2.31 (0.06) |
−1.27 (0.11) |
−0.43 (0.03) |
−0.54 (0.05) |
−0.32 (0.02) |
−0.35 (0.01) |
| GROMOS | −2.72 | −0.10 | 0.34 | |||||
| OPLS | −1.37 | −0.19 | 0.32 | |||||
| Toluene | CHARMM | −0.35 (0.01) |
−0.23 (0.02) |
−0.57 (0.03) |
−0.09 (0.05) |
−0.22 (0.02) |
−1.09 (0.03) |
−1.33 (0.08) |
| GROMOS | −1.09 | 0.21 | −0.29 | |||||
| OPLS | −0.31 | −0.03 | −0.47 | |||||
| Propane | CHARMM | −0.45 (0.02) |
−0.34 (0.03) |
−0.74 (0.04) |
−0.57 (0.09) |
−0.64 (0.09) |
−1.41 (0.05) |
−0.85 (0.02) |
| GROMOS | −0.04 | −0.38 | −0.06 | |||||
| OPLS | −0.06 | −0.11 | −0.06 |