Table 3.
Average solvent-accessible surface area (SASA) and molecular volume obtained from AA/CG, CG, and AA simulations in comparison with SASA and molecular volume of PDB structures. AA SASA and CG SASA refer to the surface areas of the subset of residues simulated at AA or CG levels in the AA/CG model (see Table 1) in the context of the entire structure. Standard errors are provided in the parentheses.
| Model | Total SASA (Å2) | AA SASA (Å2) | CG SASA (Å2) | Volume (Å3) | |
|---|---|---|---|---|---|
| Protein G | AA/CG | 4455.7 (10.9) | 1591.3 (7.3) | 2864.4 (16.1) | 6746.9 (1.1) |
| AA/TIP3P | 3921.5 (16.5) | 1430.9 (6.5) | 2490.6 (11.3) | 6769.4 (0.8) | |
| AA/GBMV | 3854.2 (11.3) | 1421.5 (0.3) | 2432.7 (11.6) | 6759.8 (1.5) | |
| CG | 4318.3 (12.1) | 1444.2 (18.0) | 2874.1 (17.0) | 6698.1 (2.3) | |
| PDB | 3906.8 | 1423.9 | 2483.0 | 6772.1 | |
| SH3 | AA/CG | 4918.5 (66.7) | 3246.8 (36.3) | 1671.6 (39.2) | 7462.5 (3.1) |
| AA/TIP3P | 4357.3 (59.4) | 2993.1 (48.9) | 1364.2 (10.9) | 7458.3 (3.6) | |
| AA/GBMV | 4273.4 (12.1) | 2906.6 (5.2) | 1366.8 (6.9) | 7438.3 (0.7) | |
| CG | 4582.2 (34.2) | 3091.0 (28.4) | 1491.2 (5.8) | 7325.8 (6.9) | |
| PDB | 3990.1 | 2720.7 | 1269.4 | 7425.7 | |
| Trp-cage | AA/CG | 2203.0 (15.5) | 1476.8 (11.6) | 726.2 (4.7) | 2483.4 (1.9) |
| AA/TIP3P | 2002.5 (7.4) | 1337.4 (5.2) | 665.1 (2.7) | 2467.4 (0.3) | |
| AA/GBMV | 1999.4 (1.8) | 1373.2 (1.8) | 626.2 (1.5) | 2467.6 (0.1) | |
| CG | 2204.7 (23.2) | 1525.3 (15.0) | 679.4 (11.8) | 2466.3 (1.7) | |
| PDB | 1926.4 | 1266.4 | 660.1 | 2468.1 |