Table 1.
Optimized 6/12 and WCA implicit solvent nonpolar MF parameter values and goodness-of-fit metrics
| Parameters | MF model 6/12 |
MF model WCA |
||||
|---|---|---|---|---|---|---|
| Attractive | Repulsive | Total | Attractive | Repulsive | Total | |
| σs, Å | 0.89 [0.87–0.94] | 1.14 [1.04–1.26] | 1.55 [1.47–1.8] | 0.80 [0.6–0.87] | 1.14 [1.05–1.24] | 1.13 [1.04–1.20] |
| γ, cal·mol−1·Å−2 | — | 20 (1) | 5 (1) | — | 5 (1) | 3 (1) |
| p, cal·mol−1·Å−3 | — | 64 (1) | 38 (1) | — | 35 (1) | 36 (1) |
| r | 0.91 | 0.84 | 0.89 | 0.95 | 0.89 | 0.90 |
| R | 0.95 | 0.92 | 0.94 | 0.95 | 0.94 | 0.95 |
| χ2, 10−3 kcal2·mol−2·Å−2 | 9.58 | 31.4 | 6.99 | 0.562 | 4.95 | 4.50 |
Separate fits of nonpolar solvation MFs were performed as follows: Attractive, a comparison of attractive implicit (Eq. 12) and attractive explicit; Repulsive, a comparison of repulsive implicit (Eq. 7) and repulsive explicit; and Total, a comparison of the total implicit (Eq. 18) and total explicit nonpolar MFs. Where applicable, standard errors are presented in parentheses; 99% confidence intervals are presented in brackets.