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2-hydroxy-(5-([4-(2-pyridinylamino)sulfonyl]phenyl)azo)benzoic acid (SAS) Summary

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  • 2-hydroxy-(5-([4-(2-pyridinylamino)sulfonyl]phenyl)azo)benzoic acid (SAS) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.8073
ΔGstrain (kcal/mol) 0.2120
 
M06 level
ΔGdist (kcal/mol) 0.6348
ΔGstrain (kcal/mol) 0.0350
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.0793 0.6402 2.1679 2.3557
2 0.8186 0.6423 0.9646 1.2944
3 1.337 0.6185 1.6685 2.8863
4 2.1581 0.4572 0.2906 0.3034
5 2.0642 0.8342 0.1863 0.0227
6 2.0297 0.8689 0 0
7 1.8259 0.5132 1.7542 1.9014
8 1.9013 0.5267 1.6955 2.5696
3D View
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Bioactive Conformational Ensemble Energies
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