. Author manuscript; available in PMC: 2012 Jun 27.

Published in final edited form as: J Chem Inf Model. 2011 May 25;51(6):1296–1306. doi: 10.1021/ci2000665

Table 5.

Comparison between ε_AB derived in this work and ε’_AB derived by Cornell, et al.

Interaction Type	ε_AB (kcal/mol)^a	ε’_AB (kcal/mol)^b	Interaction Type	ε_AB (kcal/mol)	ε’_AB (kcal/mol)
VDW C3_C3	0.11842	0.1094	VDW C2_O2	0.09914	0.134
VDW C3_C2	0.091029	0.097	VDW C2_Npl3	0.24021	0.121
VDW C3_N3	0.24569	0.1364	VDW Car_Car	0.06596	0.086
VDW C3_N4	0.41112	-	VDW Car_O2	0.076465	0.134
VDW C_S	0.27081	0.1654	VDW Car_N3	0.25577	0.121
VDW C2_C2	0.1197	0.086	VDW Car_N2	0.13977	0.121
VDW C2_O3	0.16581	0.134	VDW O_N	0.16579	0.1889

ε_AB is derived in this work

ε’_AB is derived by W. D. Cornell et al.³²