Table 4:

The calculated relative binding free energies (ΔΔG) of Cdk2–1h1r to Cdk2–1h1q alchemical simulations under various conditions. The bold entries are for ACES (SC5 and REMD enabled) while others are without ACES. The results are calculated from 20 ns trajectories with the last 15 ns for analysis.

	Starting w/ syn	Starting w/ anti
SC2/N	0.41(27)	0.63(28)
SC5/N	0.46(32)	0.55(22)
SC2/R	0.33(20)	0.50(13)
ACES	0.50(16)	0.48(12)

SC2/N: Simulation with SC2 and without HREMD.

SC5/N: Simulation with SC5 and without HREMD.

SC2/R: Simulation with SC2 and with HREMD.

ACES: Simulation with SC5 and with HREMD.