Folic acid (FOL) Summary

QUANTUM MECHANICS

Energies
Distances

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	1.8986
ΔG_strain (kcal/mol)	1.6137

M06 level
ΔG_dist (kcal/mol)	7.5949
ΔG_strain (kcal/mol)	7.5842

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	1.2136	0.6268	2.8136	8.6789
	10	2.5731	0.5916	0	0
	2	1.9138	1.5271	2.8482	3.2062
	3	1.4886	0.5352	2.9489	9.1017
	4	1.7146	0.8482	2.2198	2.8059
	5	1.6552	0.6942	2.0593	3.3843
	6	1.1039	0.7714	2.8267	8.1778
	7	2.0216	0.6738	2.6217	5.3527
	8	2.1632	0.7524	2.8050	6.2059
	9	2.2662	0.8954	0.3979	3.8258

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Bioactive Conformational Ensemble Energies

CL vs CL

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Cluster 1 Cluster 2