Table 2.
RMS Deviations of Two-Body Energies for Dipeptides Computed with Quantum Mechanics and Polarizable Force Field, and Average Two-Body Energies in kcal/mola
| Dipeptide | Number of points (N) | E12 RMSD | Average E12 |
|---|---|---|---|
| Alanine | 225 | 1.017 | 3.236 |
| Serine | 221 | 1.332 | 4.664 |
| Phenylalanine | 130 | 1.181 | 16.023 |
| Cysteine | 198 | 1.442 | 4.543 |
| Asparagine | 77 | 2.902 | 5.710 |
| Glutamine | 509 | 2.732 | 7.413 |
| Histidine | 351 | 3.021 | 5.567 |
| Leucine | 364 | 3.187 | 4.418 |
| Isoleucine | 318 | 3.073 | 6.149 |
| Valine | 114 | 3.317 | 20.301 |
| Methionine | 296 | 2.053 | 5.238 |
| Proline | 35 | 1.000 | 3.834 |
| Tryptophan | 439 | 2.342 | 10.548 |
| Threonine | 307 | 1.456 | 6.837 |
| Tyrosone | 286 | 2.488 | 9.136 |
| Aspartic acid | 125 | 1.679 | 14.732 |
| Glut. acid | 327 | 1.809 | 15.515 |
| Lysine | 267 | 1.695 | 13.799 |
| Histidine-H+ | 258 | 2.181 | 11.653 |
| Arginine | 269 | 3.278 | 11.527 |
a
Only those points with the magnitudes of the two-body energies below 30 kcal/mol are counted.