Folic acid (FOL) Summary

QUANTUM MECHANICS

Energies
Distances

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	2.3359
ΔG_strain (kcal/mol)	2.2369

M06 level
ΔG_dist (kcal/mol)	2.1814
ΔG_strain (kcal/mol)	1.9703

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	3.2187	0.6394	2.3614	4.3896
	2	3.1956	0.8713	2.6492	5.5092
	3	1.1805	1.0008	2.2685	1.1337
	4	2.4073	1.1796	1.5136	5.4831
	5	1.2224	0.5704	2.2535	1.3155
	6	2.7478	0.8774	0	0
	7	1.9715	1.0959	2.0887	1.0946
	8	1.6947	0.8587	4.0826	2.5187

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Bioactive Conformational Ensemble Energies

CL vs CL

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Cluster 1 Cluster 2