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5-acetamido-1,3,4-thiadiazole-2-sulfonamide (AZM) Summary

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  • 5-acetamido-1,3,4-thiadiazole-2-sulfonamide (AZM) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) -0.928
ΔGstrain (kcal/mol) -1.534
 
M06 level
ΔGdist (kcal/mol) -1.472
ΔGstrain (kcal/mol) -2.041
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.0351 0.1721 0.0037 0.1217
2 0.5719 0.2527 0 0.1332
3 0.3594 0.5066 0.1421 0
3D View
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Bioactive Conformational Ensemble Energies
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