. Author manuscript; available in PMC: 2006 Jul 24.

Published in final edited form as: J Phys Chem B. 2005 Aug 25;109(33):16142–16152. doi: 10.1021/jp052124+

TABLE 3.

Relative energies of BR and 13-dm-BR geometrically optimized models computational models.

	ΔE (kcal/mol)^(a)
Model Isomer/Protein	MM2	PM3
all-trans, 15-anti BR	0	0
9-cis, 15-anti BR	23	50
13-cis, 15-anti BR	12	30
13-cis, 15-syn BR	0.3	2
all-trans,15-anti 13-dm-BR	0	0
9-cis, 15-anti 13-dm-BR	11	17
13-cis, 15-syn 13-dm-BR	−8	−8

^(a)

Relative energies calculated using Cache 4.9.2 and based on either molecular mechanics (MM2) or MOZYME molecular orbital (PM3) methods. Energies are reported relative to ΔH_f of all-trans, 15-anti BR or all-trans,15-anti 13-dm-BR.