Table 10.
Radii | GB | R20.25nsa | R20.5ns | R20.75ns | R21ns |
---|---|---|---|---|---|
bondi | GBHCT | 0.76 | 0.75 | 0.75 | 0.75 |
mbondi | GBHCT | 0.76 | 0.75 | 0.76 | 0.75 |
mbondi2 | GBHCT | 0.76 | 0.75 | 0.75 | 0.75 |
bondi | GBOBC | 0.73 | 0.72 | 0.72 | 0.72 |
mbondi | GBOBC | 0.73 | 0.73 | 0.73 | 0.72 |
mbondi2 | GBOBC | 0.73 | 0.72 | 0.72 | 0.72 |
bondi | GBOBC2 | 0.73 | 0.72 | 0.72 | 0.72 |
mbondi | GBOBC2 | 0.73 | 0.73 | 0.73 | 0.72 |
mbondi2 | GBOBC2 | 0.73 | 0.72 | 0.72 | 0.71 |
bondi | GBNeck | 0.68 | 0.67 | 0.67 | 0.67 |
mbondi2 | GBNeck | 0.68 | 0.67 | 0.67 | 0.66 |
bondi | GBNeck2 | 0.71 | 0.69 | 0.7 | 0.69 |
mbondi2 | GBNeck2 | 0.71 | 0.7 | 0.71 | 0.7 |
R2n: “R2” stands for coefficient of determination in the QM-MM/GBSA calculation. Here 600, 1200, 1800, 2400 MD simulation frames were evenly extracted from six 0.25, 0.5, 0.75, 1 ns MD simulation trajectories, respectively.