Table 4.

Free energy change in a specific process

Time (ps/LP)	ΔG forMut (kJ/mol)	ΔG revMut (kJ/mol)	ΔG hreMut (kJ/mol)
200.0	20.0 ± 2.2	4.1 ± 3.8	13.0 ± 2.3
400.0	17.6 ± 2.4	2.1 ± 3.6	10.6 ± 3.6
600.0	18.7 ± 2.3	1.7 ± 3.4	9.3 ± 2.5
800.0	19.3 ± 2.3	0.4 ± 3.3	9.0 ± 3.2
1,000.0	19.7 ± 2.4	−0.7 ± 3.2	8.9 ± 2.9

Integrated free energy of the CYP2D6 mutation process from forward and reverse thermodynamic integration, and Hamiltonian replica exchange, after a given simulation time length per λ point. In a hysteresis-free system forward and reverse processes should yield free energies of equal values with opposing signs