Table 2. MM-PBSA and MM-GBSA estimates of binding free energies of wild type and different mutant complexes.

	Pf Pfn		QNQ Pfn		AAA Pfn
	Avg	S.D.	Avg	S.D.	Avg	S.D.
MM-PBSA	-64.2	11.2	-44.2	12.8	-34.4	11.1
MM-GBSA	-61.8	9.2	-50.7	10.8	-45.6	8.3

Average (Avg) binding energies were calculated from the last ns (50 frames) of the simulation and are displayed with standard deviations (S.D.). The unfavorable entropy energies were not calculated. All values are in kcal/mol.