Table 1. Free-Energy Differences between Lysine (LYS), N-Trimethyllysine (K3C), and N-Acetyllysine (KAC) Shown in kJ mol^–1 a.

	LYS to K3C	K3C to KAC	KAC to LYS	sum
GROMACS	83.6 ± 0.1	69.5 ± 0.1	–153.3 ± 0.1	0.2 ± 0.2
GROMOS	83.8 ± 0.1	74.9 ± 0.1	–158.2 ± 0.2	0.5 ± 0.3
A-EDS (GROMOS)	83.4 ± 2.4	75.0 ± 0.6	–158.4 ± 2.5

^aPairwise perturbations were performed using two different simulation packages, while accelerated EDS calculations were performed using the GROMOS simulation package.