Table 1. Absolute energies calculated for WT, E226K, R267H, and P300L systems with their standard deviations.

The monomer energy EM denotes the combined energy of the two monomers in the dimer, whereas EE represents the dimerization energy. PLP binding free energy is defined as EL. Both binding sites were included in the EL calculation and the sum of two are reported. The total energy (ET) in the last column is the sum of all energy components.

	EM (kcal/mol)	EE (kcal/mol)	EL (kcal/mol)	Total ET (kcal/mol)
WT	-42387.29 ± 106.91	-235.72 ± 25.08	-612.16 ± 32.51	-43235.17 ± 88.24
E266K	-41806.95 ± 95.56	-201.54 ± 17.55	-615.90 ± 35.93	-42624.39 ± 87.24
R267H	-42239.94 ± 75.36	-293.19 ± 20.87	-592.63 ± 54.48	-43125.76 ± 67.70
P300L	-41864.23 ± 108.22	-210.21 ± 27.21	-643.83 ± 16.53	-42718.27 ± 94.93