Table 1.
Radii Sets | R20.25ns | R20.5ns | R20.75ns | R21ns | R22ns | R23ns | R24ns | R25ns | R26ns |
---|---|---|---|---|---|---|---|---|---|
bondi | 0.78 | 0.82 | 0.83 | 0.82 | 0.74 | 0.61 | 0.49 | 0.4 | 0.36 |
mbondi | 0.71 | 0.75 | 0.76 | 0.77 | 0.72 | 0.62 | 0.54 | 0.48 | 0.45 |
mbondi2 | 0.79 | 0.82 | 0.83 | 0.82 | 0.74 | 0.61 | 0.49 | 0.43 | 0.37 |
PARSE | 0.62 | 0.67 | 0.72 | 0.75 | 0.77 | 0.68 | 0.61 | 0.53 | 0.48 |
R2n: “R2” stands for coefficient of determination in the MM/PBSA calculation. Here 100, 400, 1200, 2400 MD simulation frames were evenly extracted from one 0.25, 1, 3, 6 ns MD simulation trajectories, respectively.