Pteroic acid (PT1) Summary

QUANTUM MECHANICS

Energies
Distances

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	1.3422
ΔG_strain (kcal/mol)	0.5005

M06 level
ΔG_dist (kcal/mol)	1.5938
ΔG_strain (kcal/mol)	0.9088

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	2.5291	0.2631	0.7277	1.8306
	2	1.1988	0.5017	0	0
	3	2.2232	0.3907	0.0125	0.0311
	4	2.3247	0.8368	0.2456	1.5849
	5	1.7469	0.8409	0.7540	0.4814
	6	2.1547	0.6337	0.0421	0.2341

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Bioactive Conformational Ensemble Energies

CL vs CL

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Cluster 1 Cluster 2