Folic acid(FOL) Summary

QUANTUM MECHANICS

Energies
Distances

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	2.9224
ΔG_strain (kcal/mol)	2.8300

M06 level
ΔG_dist (kcal/mol)	4.9627
ΔG_strain (kcal/mol)	4.8536

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	2.4767	0.4447	2.6216	4.8427
	2	1.5819	0.3382	7.1626	8.4174
	3	3.1819	0.9465	3.1359	6.9492
	4	2.0405	0.4714	2.7697	2.9787
	5	2.7807	1.0093	0	0
	6	2.0556	0.4602	2.6856	2.6322
	7	1.5083	1.0703	1.4612	1.4668
	8	1.6912	0.4778	3.2631	5.3208
	9	2.8436	0.4289	1.8647	1.3654

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Bioactive Conformational Ensemble Energies

CL vs CL

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Cluster 1 Cluster 2