(LHN) Summary

QUANTUM MECHANICS

Energies
Distances

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	1.3738
ΔG_strain (kcal/mol)	0.4055

M06 level
ΔG_dist (kcal/mol)	1.2443
ΔG_strain (kcal/mol)	0.2815

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	0.8166	0.8108	0	0.0429
	2	0.6756	0.5717	0.0633	0.3140
	3	0.9132	0.4368	0.3263	0.3927
	4	1.0598	0.3155	2.4375	2.9721
	5	1.1718	0.6969	0.4415	0.5373
	6	0.2755	0.3615	2.2237	2.1423
	7	1.1583	0.3757	0.2779	0.2613
	8	1.2499	0.4317	0.1305	0
	9	1.3125	0.5975	0.2003	0.0189

3D View

Download Conformations

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

Enable / Disable Hydrogens

Cluster 1 Cluster 2