Table 1 Minimized energy values for selected ligand molecules
Molecules | Energy levels after Steepest Descent (kcal/mol) | Energy levels after Conjugate Gradient (kcal/mol) | ||||||
|---|---|---|---|---|---|---|---|---|
| Â | Int PE | PE | VdwE | EE | Int PE | PE | VdwE | EE |
Dithionitrobenzoic Acid | 331.53835 | -34.79587 | 6.27249 | -69.98690 | -34.79579 | -45.38513 | 6.89156 | -77.57011 |
NSC695265 | 180.65760 | -28.82409 | 5.10126 | -71.60158 | -28.82403 | -39.42310 | 6.24088 | -81.42580 |
Thionitrobenzoic acid | 79.01217 | -17.88183 | 4.14326 | -33.77424 | -17.88183 | -17.94201 | 4.03114 | -34.15011 |
2-nitro-5-thiocyanobenzoic acid | 46.04640 | -21.75786 | 4.86418 | -39.49934 | -21.75786 | -24.37826 | 3.72729 | -40.29113 |
2-nitro-5-sulfo-sulfonyl-benzoic acid | 71.29484 | -14.62018 | 3.70143 | -30.79463 | -14.62018 | -22.80483 | 2.65945 | -38.26210 |
NSC517871 | 200.70255 | -62.11036 | 5.20568 | -87.42863 | -62.11034 | -96.68291 | 8.13743 | -118.83934 |