. Author manuscript; available in PMC: 2016 Nov 3.

Published in final edited form as: Structure. 2015 Oct 22;23(11):2076–2086. doi: 10.1016/j.str.2015.09.009

Table 2.

Strain energies of cocrystalized ligands in kJ/mol

TITLE	OPLS-2005	B3LYP LAV3P**	B3LYP LACV3P**	B3LYP LAC3P**++
Niflumic acid	1.1	10.0	8.2	6.1
Flufenamic acid	4.6	19.0	17	15.8
Bromo–fenamic acid	3.4	7.7	6.2	5.2