. Author manuscript; available in PMC: 2014 Nov 21.

Published in final edited form as: J Chem Theory Comput. 2007 Jul 12;3(5):1721–1733. doi: 10.1021/ct700046j

Table 4.

Effect of Different Force Field Parameters and Pressure Scaling on Selected Intermolecular Hydrogen Bonds (Å) in α-D-Glcp, β-D-Galp, and α-D-Manp

α-_D-Glcp	force field	pressure scaling^a	interatomic distances
α-_D-Glcp	force field	pressure scaling^a	O2···H3O	O3···H6O	O6···H2O
	GLYCAM 2000a	a	4.05 ± 0.31	2.44 ± 0.36	2.36 ± 0.23
	GLYCAM 2000a	i	4.08 ± 0.39	2.56 ± 0.65	2.33 ± 0.25
	GLYCAM 06	a	2.13 ± 0.29	1.91 ± 0.18	1.79 ± 0.12
	GLYCAM 06	i	2.05 ± 0.25	1.88 ± 0.16	1.79 ± 0.11
	GLYCAM 06-LP	a	1.97 ± 0.22	1.87 ± 0.14	1.79 ± 0.11
	GLYCAM 06-LP	i	1.91 ± 0.18	1.86 ± 0.14	1.77 ± 0.11
expt⁴⁷			1.770	1.772	1.738

β-_D-Galp	force field	pressure scaling^a	O2····H6O	O6···H4O	O4···H2O

	GLYCAM 2000a	a	4.03 ± 0.87	3.06 ± 0.68	2.39 ± 0.24
	GLYCAM 2000a	i	4.38 ± 1.33	3.90 ± 1.34	2.98 ± 0.76
	GLYCAM 06	a	3.07 ± 0.47	1.84 ± 0.13	2.03 ± 0.20
	GLYCAM 06	i	2.81 ± 0.72	1.83 ± 0.13	1.97 ± 0.19
	GLYCAM 06-LP	a	2.40 ± 0.44	1.84 ± 0.12	1.98 ± 0.17
	GLYCAM 06-LP	i	2.03 ± 0.27	1.85 ± 0.12	1.89 ± 0.14
expt⁴⁶			1.860	1.739	1.773

α-_D-Manp	force field	pressure scaling^a	O3···H6O	O4···H3O	O5···H4O

	GLYCAM 2000a	a	2.32 ± 0.21	2.19 ± 0.17	2.41 ± 0.25
	GLYCAM 2000a	i	2.35 ± 0.22	2.16 ± 0.15	2.39 ± 0.24
	GLYCAM 06	a	1.92 ± 0.17	1.82 ± 0.11	2.10 ± 0.24
	GLYCAM 06	i	1.90 ± 0.16	1.82 ± 0.12	2.19 ± 0.26
	GLYCAM 06-LP	a	2.00 ± 0.21	1.85 ± 0.12	2.07 ± 0.20
	GLYCAM 06-LP	i	1.96 ± 0.19	1.86 ± 0.13	2.15 ± 0.21
expt⁴⁷			1.917	1.810	2.052