Table 11.

RRMS and Molecular Dipole/Quadrupole Moments of Aspartic Acid Dipeptide (Single and Double Conformations) Fitted with Three Electrostatic Models^a

		single-conformation fitting			double-conformation fitting
conformation		RESP	RESP-ind	RESP-perm	RESP	RESP-ind	RESP-perm	QM
			RRMS
α-helix		0.0238	0.0159	0.0126	0.0232	0.0164	0.0118
β-sheet		0.0253	0.0156	0.0134	0.0259	0.0162	0.0125
α-helix	μ	10.1754	9.8314	9.8469	10.0132	9.7958	9.8477	9.9939
			Dipole Moments/Debye
β-sheet	μ	9.3896	9.2885	9.2847	9.5458	9.3331	9.2629	9.4228
			Quadrupole Moments/Debye Angstroms
α-helix	Qxx	21.5346	22.1268	22.4423	21.8971	22.0499	22.4577	22.6697
	Qyy	16.9975	16.1860	15.7439	15.9289	16.2698	16.0475	16.3449
	Qzz	−38.5321	−38.3128	−38.1862	−37.8260	−38.3197	−38.5053	−39.0145
β-sheet	Qxx	27.8352	26.9809	26.9421	27.8597	26.9899	27.0867	27.8433
	Qyy	−4.5477	−3.2223	−3.2344	−4.3845	−3.0961	−3.2715	−3.5950
	Qzz	−23.2874	−23.7587	−23.7077	−23.4752	−23.8938	−23.8152	−24.2483

^aSee Table 1 for notation.