. Author manuscript; available in PMC: 2017 Jul 5.

Published in final edited form as: Biochemistry. 2016 Jun 16;55(26):3702–3707. doi: 10.1021/acs.biochem.6b00261

Table 3.

MM_PBSA relative free energy values computed for inhibitors 2 and 6. All values are in kcal/mol.

Protein	PB_{total +3}	PB_{total +2}	PB_{total av}	ΔG_exp	ΔG_norm+3	ΔG_norm+2	ΔG_{norm av}
nNOS WT-2	−55.82	−53.74	−54.79	−10.6	−10.6	−10.6	−10.6
nNOS D597N-2 in silico	−33.29	−48.06
nNOS D597N-2 crystal	−42.86	−42.83	−42.85	−9.3	−8.1	−8.4	−8.4
eNOS WT-2	−28.80	−37.41	−33.10	−6.6	−5.5	−7.4	−6.4
nNOS WT-6	−64.04	−60.09	−62.06	−10.3	−10.3	−10.3	−10.3
nNOS D597N-6 in silico	−41.38	−52.67	−47.05
eNOS WT-6	−31.87	−39.83	−35.85	−5.5	−5.14	−6.84	−5.96