Table 8.
Radii Sets | R20.25n | R20.5ns | R20.75 | R21ns |
---|---|---|---|---|
bondi | 0.77 | 0.73 | 0.73 | 0.75 |
mbondi | 0.76 | 0.74 | 0.74 | 0.76 |
mbondi2 | 0.77 | 0.73 | 0.73 | 0.76 |
PARSE | 0.6 | 0.59 | 0.61 | 0.65 |
a R2n: “R2” stands for coefficient of determination in the MM/PBSA 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.