Table 1.
The free energy of binding components of the c-Fos–c-Jun complex with/without capping using the ff98SB/TIP3P and ff02.r1/POL3 force field and water potential combinations (kcal/mol)
| E ele | E vdw | E int | G gbsa | G mmgbsa | TS | G bind-gb | |
|---|---|---|---|---|---|---|---|
| POL3 | |||||||
| c-Fos | −692.8/−755.7 | −72.8/−73.2 | 792.3/775.0 | −1198.1/−1219.3 | −1171.4/−1273.3 | 481.7/470.9 | −1653.1/−1774.2 |
| c-Jun | −1314.1/−1208.4 | −67.0/−68.1 | 806.2/786.8 | −600.4/−787.5 | −1175.3/−1277.2 | 475.6/468.3 | −1650.9/−1745.5 |
| Cplx | −2377.6/−2272.6 | −236.9/−231.0 | 1598.5/1561.8 | −1397.0/−1664.7 | −2413.0/−2606.5 | 904.5/887.7 | −3317.5/−3494.2 |
| Delta | −370.8/−308.4 | −97.0/−89.7 | 0.0/0.0 | 401.6/342.1 | −66.2/−56.0 | −52.7/−51.5 | −13.5/−4.5 |
| TIP3P | |||||||
| c-Fos | −526.2/−535.0 | −79.3/−75.5 | 785.1/763.8 | −1181.7/−1268.3 | −1002.1/−1115.0 | 480.9/474.4 | −1483.0/−1588.6 |
| c-Jun | −1143.3/−1093.0 | −76.8/−61.6 | 796.4/775.5 | −612.4/−756.9 | −1036.0/−1135.9 | 477.3/466.4 | −1513.4/−1602.7 |
| Cplx | −2008.1/−1878.4 | −247.2/−213.9 | 1581.5/1539.3 | −1429.0/−1742.5 | −2102.7/−2295.5 | 903.3/892.5 | −3006.1/−3189.5 |
| Delta | −338.6/−250.4 | −91.1/−76.9 | 0.0/0.0 | 365.1/282.7 | −64.6/−44.6 | −55.0/−48.3 | −9.7/+3.7 |