Table 3.

Gibbs free energies calculated by MM/PBSA.

	Energies [kcal/mol]
	PbCS-FMN-PH011669	PbCS-PH011669
ΔEVDW	−55.35 ± 0.07	−47.11 ± 0.06
ΔEEL	−123.52 ± 0.41	−154.79 ± 0.37
ΔEPOL	135.78 ± 0.34	206.78 ± 0.33
ΔENONPOL	−7.05 ± 0.01	−6.48 ± 0.01
ΔGGAS	−178.86 ± 0.40	−239.90 ± 0.37
ΔGSOLV	128.73 ± 0.34	200.3 ± 0.32
ΔGbinding	−50.20 ± 0.11	−39.59 ± 0.10

ΔE_VDW: van der Waals energy; ΔE_EL: electrostatic contribution to the solvation energy; ΔE_POL: polar component of the solvation energy; ΔE_NONPOL: non-polar component of the solvation energy; ΔG_GAS: total gas phase free energy; ΔG_SOLV: total solvation free energy; ΔG_binding: binding free energy. The values are averages over all trajectories (three for the ternary system and nine for the binary system).