Table 2.
Comparison of surface areas (unit: Å2), surface enclosed volumes (unit: Å3) and electrostatic free energies of solvation ΔGp (unit: kcal/mol) with surfaces generated by the fractional PDE transform (FPDE) and the MSMS approach. The grid resolution is 0.5 Å.
| PDB-ID | FPDE | MSMS | ||||
|---|---|---|---|---|---|---|
| Area | Volume | ΔGp | Area | Volume | ΔGp | |
| 1VJW | 2847.6 | 7626.1 | −1236.0 | 2785.8 | 7693.2 | −1237.9 |
| 1FCA | 2723.2 | 6857.1 | −1206.0 | 2546.9 | 7028.1 | −1200.1 |
| 1SH1 | 2680.7 | 6418.2 | −746.9 | 2743.8 | 6400.7 | −753.3 |
| 1R69 | 2978.9 | 8817.1 | −1081.9 | 3054.5 | 8777.2 | −1089.5 |
| 1MBG | 2980.2 | 7896.8 | −1337.9 | 3070.7 | 7843.3 | −1346.1 |
| 1A2S | 4316.1 | 11629.6 | −1902.1 | 4436.8 | 11569.7 | −1913.5 |
| 1SVR | 4582.6 | 11990.2 | −1699.0 | 4644.0 | 11961.9 | −1711.2 |
| 1VII | 2402.0 | 5091.7 | −888.3 | 2476.2 | 5050.7 | −901.5 |
| 2PDE | 2659.2 | 6080.3 | −805.3 | 2715.9 | 5994.6 | −820.9 |
| 1A7M | 7514.9 | 24125.5 | −2129.9 | 7733.6 | 24025.1 | −2155.5 |
| 1A63 | 6884.9 | 18168.8 | −2347.0 | 6973.7 | 18121.1 | −2373.5 |
| 1HPT | 3182.9 | 7706.9 | −807.5 | 3262.9 | 7660.9 | −811.6 |