. Author manuscript; available in PMC: 2020 Sep 10.

Published in final edited form as: J Chem Theory Comput. 2019 Aug 29;15(9):4982–5000. doi: 10.1021/acs.jctc.9b00327

Table 3.

Solute-water pair interaction energies and distances for sugar carboxylates.

Water Orientation	Energy (kcal/mol)					Distance (Å)
	QM	Additive		Drude		QM	Additive		Drude
	QM	MM	MM-QM	MM	MM-QM	QM	MM	MM-QM	MM	MM-QM
AGLCA
a	−4.89	−0.95	3.94	−3.28	1.61	2.25	3.71	1.46	2.54	0.29
b	−11.77	−15.64	−3.87	−10.54	1.24	2.10	1.74	−0.36	1.99	−0.11
c	−7.59	−7.46	0.13	−7.12	0.46	1.91	1.76	−0.15	1.87	−0.04
d	−6.16	−2.94	3.21	−6.26	−0.10	1.98	1.96	−0.02	1.91	−0.07
e	−6.75	−6.35	0.40	−5.35	1.40	2.20	2.16	−0.04	2.64	0.44
f	−4.80	−2.97	1.83	−5.35	−0.55	2.34	2.80	0.46	2.64	0.30
g	2.20	3.30	1.10	1.57	−0.64	3.00	3.00	0.00	3.00	0.00
Average			0.96		0.49			0.19		0.12
Standard deviation			2.55		0.94			0.61		0.22
BGLCA
a	−4.27	−0.97	3.31	−2.77	1.50	2.10	3.84	1.74	2.45	0.35
b	−11.67	−15.90	−4.23	−10.75	0.92	2.97	1.72	−1.25	1.88	−1.09
c	−7.29	−7.35	−0.06	−7.97	−0.68	2.89	1.82	−1.07	1.83	−1.06
d	−5.97	−3.12	2.85	−7.69	−1.72	2.96	2.08	−0.88	1.85	−1.11
e	−6.54	−5.93	0.62	−4.50	2.04	2.98	1.92	−1.06	2.63	−0.35
f	−5.57	−2.73	2.84	−4.51	1.06	3.02	2.28	−0.74	2.64	−0.38
g	2.13	2.45	0.31	1.33	−0.80	3.00	3.00	0.00	3.00	0.00
Average			0.81		0.33			−0.47		−0.52
Standard deviation			2.61		1.40			1.05		0.58
AIDOA
a	−4.54	−1.16	3.38	−4.67	−0.13	2.04	1.97	−0.07	1.93	−0.11
b	−9.65	−12.12	−2.47	−9.97	−0.31	1.93	1.71	−0.22	1.84	−0.09
c	−6.20	−6.19	0.01	−7.87	−1.67	1.93	1.77	−0.16	1.75	−0.18
d	−4.23	−2.46	1.77	−6.05	−1.83	2.01	1.95	−0.06	1.81	−0.20
e	−5.05	−5.26	−0.21	−5.91	−0.86	2.05	1.85	−0.20	1.95	−0.10
f	−5.65	−5.21	0.45	−5.92	−0.27	2.07	1.92	−0.15	1.95	−0.12
g	2.08	3.00	0.92	1.32	−0.76	3.00	3.00	0.00	3.00	0.00
Average			0.55		−0.83			−0.12		−0.12
Standard deviation			1.81		0.68			0.08		0.07
BIDOA
a	−5.79	−2.80	3.00	−6.49	−0.70	2.01	1.89	−0.12	1.85	−0.16
b	−10.10	−12.57	−2.46	−12.23	−2.13	1.93	1.71	−0.22	1.77	−0.16
c	−6.22	−5.90	0.32	−7.11	−0.89	2.00	1.85	−0.15	1.86	−0.14
d	−5.83	−5.22	0.60	−7.34	−1.51	2.10	1.91	−0.19	1.86	−0.24
e	−6.59	−6.98	−0.39	−9.22	−2.63	1.97	1.78	−0.19	1.78	−0.19
f	−5.85	−4.78	1.07	−9.23	−3.38	2.07	1.93	−0.14	1.78	−0.29
g	2.21	3.74	1.53	1.65	−0.56	3.00	3.00	0.00	3.00	0.00
Average			0.52		−1.69			−0.14		−0.17
Standard deviation			1.69		1.07			0.07		0.09

The average and standard deviations of the difference between the MM and QM values (MM-QM) for interaction energies and the distances for AGLCA, BGLCA, AIDOA and BIDOA are also presented pictorially in Figure S3 of the SI file.