Table 5.
Table listing the average correlation coefficient and the std. deviation over 100 trials when for each trial, 15 random samples of ΔΔGelec values computed using TRADITIONAL and GAUSSIAN approaches, were compared. The average and std. deviation of correlations are shown for all the three force fields. The TOP panel lists the values for non-minimized structures, the BOTTOM one is for structures minimized for 500 CG steps.
| Sample Size = 15; Number of Trials = 100 | ||
|---|---|---|
| With non-minimized structures | ||
| Average correlation |
Std. Deviation |
|
| CHARMM | 0.7 | 0.1 |
| AMBER | 0.8 | 0.2 |
| OPLS-AA | 0.8 | 0.1 |
| With minimized structures (500 steps) | ||
|
Average correlation |
Std. Deviation |
|
| CHARMM | 0.6 | 0.3 |
| AMBER | 0.8 | 0.1 |
| OPLS-AA | 0.6 | 0.3 |