Binding free energy (kcal mol⁻¹) values obtained using molecular mechanics generalized Born surface area (MM/GBSA) method for both Conyza sumatrensis 5-enolpyruvyl shikimate-3-phosphate synthase (CsEPSPS) and Eleusine indica EPSPS (EiEPSPS) structures complexed with glyphosate and compared with the experimental half-maximal inhibitory concentration IC₅₀.^20,27 Electrostatic and van der Waals components (kcal mol⁻¹) of the calculated binding free energies calculated for CsEPSPS and EiEPSPS structures complexed with glyphosate are shown in Table S1.

Structural variants	CsEPSPS		EiEPSPS
	ΔGGBSA	IC50 (μM)	ΔGGBSA	IC50 (μM)
Sensitive	−95.80 ± 0.47	13.55	−126.04 ± 0.47	20.0
Resistant	−75.64 ± 0.48	106.11	−75.67 ± 0.56	52 938