TABLE VII.
The energy (kcal/mole) and dipole moment (debye) of each protein system was studied using a range of grid spacings under the direct polarization model, mutual polarization model, and mutual polarization model with 150 mM salt. The cavity was defined using AMOEBA Rmin values for each atom and smooth dielectric and ionic boundaries via a total window width of 0.6 Å.
| Direct Polarization
|
Mutual Polarization
|
150 mM Salt
|
|||||
|---|---|---|---|---|---|---|---|
| Protein | Grid Spacing | Energy | μ | Energy | μ | Energy | μ |
| CRN | 0.61 | −597.4 | 83.9 | −679.1 | 81.0 | −680.9 | 81.6 |
| 0.31 | −563.3 | 83.4 | −641.3 | 80.6 | −643.0 | 81.1 | |
| 0.18 | −554.7 | 83.4 | −632.1 | 80.6 | −633.8 | 81.1 | |
| ENH | 0.63 | −1892.6 | 265.2 | −2055.1 | 265.1 | −2067.5 | 266.8 |
| 0.32 | −1851.1 | 265.8 | −2008.8 | 265.8 | −2021.2 | 267.4 | |
| 0.18 | −1834.9 | 265.7 | −1991.1 | 265.7 | −2003.6 | 267.3 | |
| FSV | 0.66 | −1207.0 | 208.1 | −1293.8 | 215.7 | −1301.0 | 216.3 |
| 0.33 | −1184.3 | 208.4 | −1269.3 | 216.0 | −1276.5 | 216.6 | |
| 0.19 | −1173.1 | 208.4 | −1257.1 | 215.9 | −1264.3 | 216.5 | |
| PGB | 0.71 | −1327.7 | 128.4 | −1453.5 | 132.7 | −1458.9 | 133.4 |
| 0.36 | −1275.7 | 127.8 | −1400.5 | 132.0 | −1405.9 | 132.6 | |
| 0.20 | −1259.3 | 127.7 | −1380.3 | 131.9 | −1385.7 | 132.5 | |
| VII | 0.62 | −902.4 | 194.2 | −1009.8 | 197.1 | −1014.3 | 198.1 |
| 0.31 | −866.0 | 194.4 | −970.6 | 197.3 | −975.0 | 198.3 | |
| 0.18 | −858.3 | 194.3 | −962.0 | 197.2 | −966.5 | 198.2 | |