Table 2.
KGlu-Group Interaction Potentials (αi) and Corresponding Local-Bulk KGlu Partition Coefficients (KP) at 23°C
| Surface Type, i | αi (cal mol−1 m−1 Å−2)a | SPM KPb |
|---|---|---|
| Aliphatic (sp3) C | 1.34 ± 0.02 | 0.63 ± 0.01 |
| sp2 Cc | 1.25 ± 0.04 | 0.65 ± 0.01 |
| Amide O | 0.76 ± 0.15 | 0.79 ± 0.02 |
| Carboxylate O | 0.37 ± 0.07 | 0.9 ± 0.01 |
| Amide N | −0.39 ± 0.07 | 1.11 ± 0.01 |
| Cationic N | −1.87 ± 0.07 | 1.52 ± 0.01 |
a
αi is defined in Eq. 5. Propagated uncertainties of αi-values are calculated from the ASA matrix and experimental uncertainties matrix (40).
b
Kp calculated from Eq. 6 using a lower-bound hydration b1 = 0.18 H2O/Å2 (37) and a midrange value of dOsm/dm3 = 2 (1 + ε±) = 1.90 ± 0.03 for KGlu self-interactions (see Materials and Methods and Fig. S1).
c
sp2 C includes aromatic C, amide C, and carboxylate C (see Table S1).