Table 5.

Post-MD MM-GBSA binding free energy computation.

Complex	MM-GBSA ΔGbind (kcal/mol)	ΔGbind Coulomb (kcal/mol)	ΔGbind Covalent (kcal/mol)	$\mathrm{\Delta }$Gbind Hbond (kcal/mol)	$\mathrm{\Delta }$ Gbind Solv GB (kcal/mol)	ΔGbind Lipo (kcal/mol)	ΔGbind vdW (kcal/mol)
Pks13-modified compound	− 85.8	− 69.0	0.4	− 1.1	64.8	− 22.5	− 54.5

ΔG_bindvdW, van der Waals contribution; Δ_bindCovalent, covalent bonding contribution; ΔG_bindSolv, polar contribution of solvation energy; ΔG_bindLipophilicity, lipophilicity energy contribution; ΔG_bindHbond, hydrogen bonding contribution; ΔG_bindCoulomb, electrostatic interaction; ΔG_bind, binding free energy.