Table 1 .

Free energies calculated by dPaCS-MD/MSM and comparison with experimental values

Complex	−ΔG (kcal/mol)	ΔGv (kcal/mol)	ΔG° (kcal/mol)	ΔGexp (kcal/mol)
Trypsin/benzamidine	−6.6±0.2	0.5±0.2	−6.1±0.1	−6.4 [65] −7.3 [66]
FKBP/FK506	−14.2±1.5	0.6±0.1	−13.6±1.6	−12.9 [31]
Adenosine A2A/T4E	−15.5±1.2	1.2±0.2	−14.3±1.2	−13.2 [34]

The values after ‘±’ indicate standard errors.