Table 9.
RRMS and Molecular Dipole/Quadrupole Moments of Serine 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 | 0.1092 | 0.0583 | 0.0544 | 0.1015 | 0.0638 | 0.0456 | ||
| β-sheet | 0.1169 | 0.0719 | 0.0768 | 0.1283 | 0.0800 | 0.0627 | ||
| Dipole Moments/Debye | ||||||||
| α-helix | μ | 7.2984 | 7.0225 | 6.8966 | 7.1918 | 7.0907 | 6.9997 | 7.0311 |
| β-sheet | μ | 1.6728 | 1.7070 | 1.6607 | 1.6197 | 1.6176 | 1.6159 | 1.6838 |
| Quadrupole Moments/Debye Angstroms | ||||||||
| α-helix | Qxx | 4.9007 | 4.6936 | 5.0199 | 4.8222 | 4.4699 | 4.6349 | 4.5426 |
| Qyy | 3.1930 | 3.3143 | 3.2288 | 3.3371 | 3.6943 | 3.6715 | 3.9228 | |
| Qzz | −8.0937 | −8.0079 | −8.2487 | −8.1593 | −8.1642 | −8.3065 | −8.4653 | |
| β-sheet | Qxx | 14.1477 | 13.2178 | 13.0126 | 13.0852 | 13.1921 | 13.3675 | 14.0962 |
| Qyy | 6.7942 | 6.8604 | 6.8887 | 6.8816 | 6.7819 | 6.7311 | 6.5504 | |
| Qzz | −20.9419 | −20.0782 | −19.9014 | −19.9668 | −19.9740 | −20.0986 | −20.6466 | |
a
See Table 1 for notation.