Ibuprofen (IBP) Summary

QUANTUM MECHANICS

Energies
Distances

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	2.0292
ΔG_strain (kcal/mol)	1.0507

M06 level
ΔG_dist (kcal/mol)	1.5030
ΔG_strain (kcal/mol)	0.4789

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	1.4031	0.1699	0.0164	0.0304
	2	1.053	0.2169	1.4707	0.7996
	3	1.0592	0.2296	0.0160	0
	4	1.1925	0.1871	0.0189	0.0486
	5	0.8874	0.1621	0	0.0370
	6	0.7067	0.2196	0.0621	0.0848
	7	0.7105	0.2558	1.0857	0.4597
	8	1.1028	0.3258	1.0798	0.8426

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Bioactive Conformational Ensemble Energies

CL vs CL

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Cluster 1 Cluster 2