Table 1. Interaction energies and inhibitor constants (Ki) for the binding of CUR and MTX with DHFRA.

S. No	Parameter	CUR	MTX
1	vdW + Hbond + Desolvation Energy (kcal/mol)	-11.31	-9.98
2	Electrostatic Energy (kcal/mol)	-0.1	-1.49
3	Final Intermolecular Energy (kcal/mol) *	-11.41	-11.47
4	Final Total Internal Energy (kcal/mol)	-1.57	-1.02
5	Torsional Free Energy (kcal/mol)	2.39	2.68
6	Unbound System's Energy (kcal/mol)	-1.57	-1.02
7	Estimated Free Energy of Binding (kcal/mol) **	-9.02	-8.78
8	Estimated Inhibition Constant (298 K), Ki (nM)	243	363