. Author manuscript; available in PMC: 2017 Sep 1.

Published in final edited form as: J Phys Chem B. 2016 Jun 2;120(34):8743–8756. doi: 10.1021/acs.jpcb.6b01094

Table 2.

Average energetic (kcal/mol) and structural quantities of water molecules in neat water, at the surfaces of simple solutes and protein active sites. The amino acid main chain amines and carboxylic acids were capped with N-acetyl and N-methylamide groups, respectively, and water sites were examined only at the side-chains, as detailed in the text. Similarly, we examined water only at the apolar outer surface of CB7. The data for Phe are averages of the very similar results for water sites above and below the ring. The data for Asn and Gln are also very similar and only Asn results are reported here (See SI for Gln). See text for definitions of Arg 1 and Arg 2. Averages are reported for protein hydration sites groups. See SI for standard deviations of the averages listed here.

	Number	E_sw	E_ww	E_tot	${\overset{‒}{E}}_{w w}^{n b r}$	N^nbr	f_enc	$N_{s w}^{H B}$	$N_{w w}^{H B}$	$f_{w w}^{H B}$	$N_{w w, l o s t}^{H B}$
Pure Water		0.00	−9.53	−9.53	−1.36	5.26	0.00	0.00	3.33	0.63	0.00
Simple apolar
Methane		−0.05	−9.42	−9.47	−1.45	4.92	0.12	0.00	3.28	0.67	0.21
CB7		−0.77	−8.79	−9.57	−1.51	4.44	0.18	0.00	3.13	0.70	0.52
Phe		−1.65	−7.46	−9.11	−1.52	3.68	0.31	0.00	2.59	0.69	1.00
Protein apolar averages
A.En.F	32	−2.08	−8.04	−10.11	−1.65	4.24	0.21	0.01	3.20	0.76	0.64
A.En.U	17	−2.31	−6.82	−9.14	−1.67	3.67	0.31	0.01	2.71	0.75	1.00
A.Fr.F	2	−3.85	−6.19	−10.04	−1.33	4.79	0.13	0.05	3.20	0.67	0.30
A.Fr.U	5	−2.59	−6.33	−8.92	−1.28	4.04	0.26	0.02	2.54	0.63	0.77
Simple polar
Asn		−2.79	−7.03	−9.81	−1.33	4.02	0.25	0.88	2.51	0.62	0.78
Protein polar averages
P.En.F	45	−3.81	−6.30	−10.11	−1.60	3.23	0.39	0.99	2.31	0.73	1.28
P.En.U	30	−3.08	−5.90	−8.98	−1.69	2.85	0.46	0.72	2.05	0.74	1.52
P.Fr.F	17	−5.59	−4.89	−10.48	−1.16	3.71	0.30	1.18	2.25	0.60	0.98
P.Fr.U	11	−4.51	−4.45	−8.96	−1.18	3.04	0.43	1.11	1.79	0.59	1.40
Simple charged
Asp		−6.42	−4.39	−10.82	−1.08	4.46	0.19	1.03	2.47	0.55	0.50
Arg Site 1		−5.42	−5.00	−10.42	−1.22	3.85	0.27	0.97	2.39	0.62	0.89
Arg Site 2		−6.64	−4.17	−10.82	−0.96	4.10	0.24	1.59	2.15	0.52	0.73
Protein charged averages
C.En.F	18	−5.64	−5.10	−10.75	−1.70	2.77	0.47	1.26	2.08	0.76	1.57
C.Fr.F	41	−7.60	−3.13	−10.73	−0.95	3.34	0.37	1.36	1.88	0.55	1.21
Displaced sites	104	−4.19	−5.73	−9.93	−1.51	3.40	0.36	0.68	2.38	0.71	1.19
Undisplaced sites	114	−4.49	−5.56	−10.05	−1.39	3.41	0.36	0.93	2.26	0.66	1.20