Table 6.

Molecular Mechanics–Generalized Born Surface Area (MM-GBSA) binding energy components for the syringic acid (SA)–Kelch-like ECH-associated protein 1 (KEAP1) complex (kcal/mol)

MM-GBSA Results	SA/KEAP1
r_psp_MMGBSA_dG_Bind	-22.99
r_psp_MMGBSA_dG_Bind_Coulomb	-25.53
r_psp_MMGBSA_dG_Bind_Covalent	17.30
r_psp_MMGBSA_dG_Bind_Hbond	-2.37
r_psp_MMGBSA_dG_Bind_Lipo	-8.47
r_psp_MMGBSA_dG_Bind_Packing	-0.61
r_psp_MMGBSA_dG_Bind_SelfCont	0.00
r_psp_MMGBSA_dG_Bind_Solv_GB	18.52
r_psp_MMGBSA_dG_Bind_Solv_SA
r_psp_MMGBSA_dG_Bind_vdW	-21.82