Table 6.

Average binding energy calculation using g_mmpbsa package implemented in GROMACS for high-throughput MMPBSA calculation for protein–ligand complexes.

		Polar solvation energy (kJ/mol)			Vacuum MM energy (kJ/mol)			Average binding energy (kJ/mol)
S. no.	Complexes	Protein PB energy	LIG PB energy	Protein-LIG PB energy	Protein-LIG VdW energy	Protein-LIG Elec. energy	Protein-LIG total energy	van der Waals energy	Electrostatic energy	Binding energy
1	SphK1–PF-543	–9300	–272	–9135	–260	–430	–690	–259	–430	–276
2	SphK1–ZINC06823429	–9525	–775	–9051	–137	–1474	–1611	–138	–1474	–380
3	SphK1–ZINC95421070	–9085	–272	–9260	–40	–144	–155	–40	–115	–61
4	SphK1–ZINC95421501	–9151	–273	–8931	–219	–449	–668	–219	–449	–194