. Author manuscript; available in PMC: 2010 Sep 17.

Published in final edited form as: J Phys Chem B. 2009 Sep 17;113(37):12466–12476. doi: 10.1021/jp905496e

Table 1.

Comparison of water interaction energies and O---H distance by HF/6-31G(d) QM calculations and CHARMM force field for the pair conformations shown in Figure 3.

		E_QM (kcal/mol)	E_MM (kcal/mol)	E_MM – E_QM (kcal/mol)	R_QM (Å)^a	R_MM (Å)	R_MM – R_QM (Å)
α- Arabinofuranose	Pair 1	−4.34	−3.98	0.36	1.82	1.72	−0.10
	Pair 2	−3.50	−2.55	0.95	1.87	1.78	−0.09
	Pair 4	−5.53	−4.64	0.89	1.78	1.73	−0.05
	Pair 5	−6.21	−6.49	−0.28	1.84	1.74	−0.10
	Pair 6	−6.67	−7.32	−0.65	1.82	1.72	−0.10
	Pair 7	−5.09	−4.18	0.91	2.82	2.95	0.13
	Pair 8	−6.58	−7.78	−1.21	1.89	1.77	−0.12
β- Arabinofuranose	Pair 1	−4.04	−4.29	−0.25	1.80	1.69	−0.11
	Pair 5	−4.87	−4.67	0.20	1.94	1.82	−0.12
	Pair 6	−6.11	−6.87	−0.76	1.89	1.75	−0.13
	Pair 7	−6.31	−6.47	−0.16	2.23	2.18	−0.05
	Pair 8	−3.36	−2.58	0.78	1.91	1.83	−0.08
α-Lyxofuranose	Pair 4	−1.51	−1.41	0.10	1.95	1.78	−0.17
	Pair 5	−6.30	−7.14	−0.84	1.98	1.81	−0.17
	Pair 6	−5.21	−5.84	−0.63	2.00	1.83	−0.17
	Pair 7	−5.72	−5.87	−0.15	2.01	2.14	0.13
	Pair 8	−3.86	−4.14	−0.28	2.08	1.94	−0.14
β-Ribofuranose	Pair 3	−1.16	−1.25	−0.09	2.18	2.08	−0.10
	Pair 5	−5.99	−5.84	0.15	1.84	1.75	−0.09
	Pair 6	−6.79	−7.54	−0.75	1.81	1.71	−0.10
	Pair 7	−5.62	−4.67	0.94	2.69	2.81	0.12
	Pair 8	−5.94	−6.04	−0.10	1.84	1.76	−0.08
α-Xylofuranose	Pair 2	−4.04	−3.09	0.95	1.87	1.77	−0.10
	Pair 5	−6.37	−6.51	−0.15	1.83	1.73	−0.10
	Pair 6	−5.57	−5.48	0.09	1.84	1.74	−0.10
	Pair 7	−5.60	−3.98	1.62	2.54	2.78	0.24
	Pair 8	−5.97	−6.66	−0.69	1.95	1.83	−0.11

Avearge				0.04			−0.07
RMSE				0.68			0.12

E_QM values are scaled by 1.16, and 0.2 is subtracted from the R_QM values