Table 3.

Influence of Charge Protocol on Conformational Relative Energies (E_rel) Computed with GLYCAM06 for the α- and β-Anomers of D-GlcpOMe and D-GalpOMe.

		Erel
			Charge protocol
Glycoside conformation (D-GlcpOMe)		(HF/6-31G*//HF/6-31G*)a	EA-RESPb <overall>	EA-RESPc <α, β>	EA-RESPd <α>, <β>
α1		0.00e	0.00e	0.00e	4.45e
α2		0.11	0.69	0.58	4.97
α3		0.00	0.22	0.26	4.56
β1		1.30	1.12	1.29	0.00
β2		1.23	1.67	1.75	0.5z
β3		1.46	1.24	1.44	0.29
α1		1.62	1.76	1.89	13.65
α2		1.18	0.94	0.82	12.86
α3		0.00	0.00	0.00	11.71
β1		3.24	3.18	3.42	1.93
β2		2.90	2.99	2.65	0.77
β3		1.88	1.79	1.58	0.00

^aRelative energies taken from Ref. 61. Dotted lines indicate hydrogen bonds.

^bCharges computed by averaging the EA charges of: the α- and β-anomers of all glycosides.

^cCharges computed by averaging the EA charges of: the α- and β-anomers of each glycoside.

^dCharges computed by averaging the EA charges of: each anomer on each glycan.

^eRelative to the lowest energy conformation for each glycoside. Units are kcal/mol.