Methotrexate (MTX) Summary

QUANTUM MECHANICS

Energies
Distances

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	2.0132
ΔG_strain (kcal/mol)	1.8953

M06 level
ΔG_dist (kcal/mol)	4.8797
ΔG_strain (kcal/mol)	4.8766

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	2.6723	1.6251	1.9322	4.8849
	2	2.4698	0.6914	1.6886	5.2200
	3	1.8443	0.5616	2.4516	4.9537
	4	1.3384	0.5645	1.7069	3.4316
	5	2.9335	0.9386	1.8962	5.1630
	6	2.9611	0.975	2.8387	7.2380
	7	1.9061	1.3254	3.3677	3.8955
	8	2.4214	0.6053	0	0

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Bioactive Conformational Ensemble Energies

CL vs CL

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Cluster 1 Cluster 2