Project Summary COCAINE - Bioactive Conformational Ensemble

QUANTUM MECHANICS

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	0.7215
ΔG_strain (kcal/mol)	0.0018

M06 level
ΔG_dist (kcal/mol)	0.6968
ΔG_strain (kcal/mol)	0.0461

Conformations Table

Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
1	0.2465	0.38	0	0
2	0.7777	0.3347	0.1925	0.3822
3	0.7694	0.2025	0.2152	0.3935
4	0.246	0.2527	0.0279	0.0230

3D View

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

Enable / Disable Hydrogens

Cocaine (COC) Summary