Table 8.
RRMS and Molecular Dipole/Quadrupole Moments of Alanine Dipeptide (Single and Double Conformations) Fitted with Three Electrostatic Modelsa
| single-conformation fitting |
double-conformation fitting |
|||||||
|---|---|---|---|---|---|---|---|---|
| conformation | RESP | RESP-ind | RESP-perm | RESP | RESP-ind | RESP-perm | QM | |
| RRMS | ||||||||
| α-helix | 0.0929 | 0.0551 | 0.0552 | 0.0854 | 0.0602 | 0.0432 | ||
| β-sheet | 0.1210 | 0.0852 | 0.0870 | 0.1431 | 0.0939 | 0.0732 | ||
| Dipole Moments/Debye | ||||||||
| α-helix | μ | 7.2117 | 6.9530 | 6.8602 | 7.1200 | 6.9617 | 6.9060 | 7.0313 |
| β-sheet | μ | 0.7805 | 0.6641 | 0.6809 | 0.7759 | 0.6016 | 0.6166 | 0.6963 |
| Quadrupole Moments/Debye Angstroms | ||||||||
| α-helix | Qxx | 8.5529 | 7.5041 | 7.4211 | 8.3689 | 7.8608 | 7.9172 | 8.1763 |
| Qyy | −0.8103 | 0.1479 | 0.7630 | −0.3067 | −0.2380 | 0.1786 | 0.1868 | |
| Qzz | −7.7425 | −7.6519 | −8.1841 | −8.0622 | −7.6229 | −8.0958 | −8.3630 | |
| β-sheet | Qxx | 14.6902 | 14.1491 | 14.1046 | 13.8200 | 14.0687 | 14.0705 | 14.9055 |
| Qyy | 3.9444 | 3.4097 | 3.1843 | 3.7454 | 3.4612 | 3.5775 | 3.4394 | |
| Qzz | −18.6346 | −17.5588 | −17.2889 | −17.5654 | −17.5299 | −17.6481 | −18.3449 | |
a
See Table 1 for notation.