TABLE 3.
Free energy analysis of the 10S (+)- and 10R (−)-trans-anti-dG adducts
| 10S (+)-trans | 10R (−)-trans | Δ | |
|---|---|---|---|
| 〈Eelec〉 | 321.8 (44.6) | 315.2 (45.7) | 6.7 |
| 〈EvdW〉 | −193.0 (9.7) | −195.4 (9.5) | 2.5 |
| 〈Eint〉 | 1014.6 (22.6) | 1017.3 (19.4) | −2.7 |
| 〈EMM〉 | 1143.5 (45.0) | 1137.0 (46.9) | 6.4 |
| 〈Gnonpolar〉 | 25.0 (0.2) | 24.8 (0.2) | 0.2 |
| 〈GPB〉 | −5709.3 (39.6) | −5700.3 (43.1) | −9.0 |
| 〈Gsolvation〉 | −5684.3 (39.7) | −5675.5 (43.2) | −8.9 |
| 〈GPB + Eelec〉 | −5387.5 (12.0) | −5385.1 (11.8) | −2.4 |
| 〈EMM + GPB〉 | −4565.8 (19.8) | −4563.3 (18.2) | −2.5 |
| −TS | −586.5 | −587.9 | 1.4 |
| Gtot | −5127.3 | −5126.4 | −0.9 |
All energies are in kcal/mol. Values in parentheses are standard deviations. Δ is defined as 10S (+)-trans − 10R (−)-trans.