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3,4-dihydro-4-oxo-3-((5-trifluoromethyl-2-benzothiazolyl)methyl)-1-phthalazine acetic acid (ZST) Summary

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  • 3,4-dihydro-4-oxo-3-((5-trifluoromethyl-2-benzothiazolyl)methyl)-1-phthalazine acetic acid (ZST) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.5091
ΔGstrain (kcal/mol) 0.9481
 
M06 level
ΔGdist (kcal/mol) 0.9972
ΔGstrain (kcal/mol) 0.0635
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.3314 0.478 0.6578 0.2724
2 2.1728 0.7303 0 0
3 0.9635 0.6648 0.9420 0.2976
4 2.3586 0.5212 0.8473 0.2484
5 2.1398 0.5192 0.8662 0.0279
6 1.7071 0.5298 1.1226 0.6807
7 0.9971 0.5983 0.6280 0.2909
8 2.3918 0.2436 1.5049 1.6321
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Bioactive Conformational Ensemble Energies
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