Table 2.

MM-GBSA analysis of the 10-ns MD trajectories of the Fv:CPS immune complexes

Average energy* component	Interaction energies for the complexes
	GBSIII	Desialylated GBSIII (Pn14)
〈ΔEElectrostatic〉	−167.5 ± 20	−156.5 ± 21
〈ΔEVDW〉	−126.9 ± 9	−98.9 ± 10
〈ΔEMM〉	−294.4 ± 24	−255.4 ± 20
〈ΔGNonpolar〉	−16.8 ± 1	−14.2 ± 1
〈ΔGPolar〉	228.8 ± 17	198.4 ± 16
〈ΔGSolvation〉	211.9 ± 17	184.1 ± 16
〈ΔGGBTotal〉	−82.5 ± 11	−71.3 ± 9
〈−TΔSRTV†〉	77.6 ± 18	68.7 ± 23
〈−TΔSC‡〉	0.01 ± 0.2	1.84 ± 0.2
〈ΔGBinding〉	−4.9 ± 11	−0.76 ± 10

*Values are in kcal·mol⁻¹, averaged over the period (0.5–10 ns). ΔE_MM is the total molecular mechanical energy from electrostatic and van der Waals contributions; ΔG_Solvation is the total polar and nonpolar contributions to solvation from generalized Born analysis (IGB = 1); ΔG_bind is the total binding energy.

^†ΔS_RTV is the rotational, translational, and vibrational entropy from normal mode analysis.

^‡ΔS_C is the conformational entropy associated with internal rotations.