Table 6.
1 | 2 | 3 | 4 | 5 |
---|---|---|---|---|
Radii Sets | R26nsa,b | R26nsc | R26nsd | R26nse |
bondi | 0.36 | 0.06 | 0.21 | 0 |
mbondi | 0.45 | 0.12 | 0.29 | 0 |
mbondi2 | 0.37 | 0.06 | 0.22 | 0 |
PARSE | 0.48 | 0.15 | 0.27 | 0.01 |
R2n: “R2” stands for coefficient of determination in the MM/PBSA calculation. Here 2,400 MD simulation frames were evenly extracted from 6 ns MD simulation trajectories.
2,400 frames calculated enthalpy & no calculated entropy
2,400 frames calculated enthalpy & 48 frames calculated entropy
48 frames calculated enthalpy & no calculated entropy
48 frames calculated enthalpy & 48 frames calculated entropy