. Author manuscript; available in PMC: 2023 Jun 15.

Published in final edited form as: J Chem Theory Comput. 2022 May 10;18(6):3654–3670. doi: 10.1021/acs.jctc.2c00230

Table 10.

RRMS and Molecular Dipole/Quadrupole Moments of Arginine 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		0.0236	0.0163	0.0133	0.0256	0.0176	0.0129
β-sheet		0.0185	0.0164	0.0148	0.0226	0.0177	0.0128
			Dipole Moments/Debye
α-helix	μ	24.6060	24.6416	24.5407	24.5512	24.5354	24.4555	24.4666
β-sheet	μ	17.0782	17.2996	17.2833	17.2463	17.4137	17.4077	17.0905
			Quadrupole Moments/Debye Angstroms
α-helix	Q_xx	70.9219	71.3031	71.9070	70.4120	71.3074	71.3896	71.3708
	Q_yy	−26.1898	−25.8375	−26.0332	−25.4176	−25.5352	−25.5844	−25.8057
	Q_zz	−44.7321	−45.4656	−45.8738	−44.9944	−45.7722	−45.8052	−45.5651
β-sheet	Q_xx	79.1043	79.2100	79.3335	79.4498	79.1450	79.5268	79.4586
	Q_yy	−27.5596	−28.3617	−28.3538	−28.8008	−28.7891	−28.5127	−27.9418
	Q_zz	−51.5447	−50.8484	−50.9797	−50.6490	−50.3559	−51.0142	−51.5168

See Table 1 for notation.