Table 3.
Average number of some types of intramolecular electrostatic interactions in the explicit solvent conformational ensembles, and the ensembles generated from simulations using the AGBNP1 and AGBNP2 effective potentials for the trp-cage, cdp-1, and fsd-1 mini-proteins.
| Mini-protein | Explicit | AGBNP1 | AGBNP2 |
|---|---|---|---|
| Intramolecular Hydrogen Bonds | |||
| trp-cage | 13.5 | 18.3 | 15.3 |
| cdp-1 | 12.6 | 24.5 | 15.4 |
| fsd-1 | 14.1 | 24.6 | 14.3 |
| all | 40.2 | 67.4 | 45.0 |
| Polar–Polar Hydrogen Bonds | |||
| trp-cage | 12.9 | 17.1 | 13.9 |
| cdp-1 | 12.5 | 16.4 | 14.1 |
| fsd-1 | 12.0 | 15.0 | 12.9 |
| all | 37.4 | 48.5 | 40.9 |
| Polar–Charged Hydrogen Bonds | |||
| trp-cage | 0.6 | 1.2 | 1.4 |
| cdp-1 | 0.1 | 8.1 | 1.3 |
| fsd-1 | 2.1 | 9.6 | 1.4 |
| all | 2.8 | 18.9 | 4.1 |
| Ion Pairs | |||
| trp-cage | 0.3 | 1.0 | 1.0 |
| cdp-1 | 2.5 | 2.9 | 2.7 |
| fsd-1 | 1.4 | 4.6 | 4.0 |
| all | 4.2 | 8.5 | 7.7 |