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N-(2-thienylmethyl)-2,5-thiophenedisulfonamide (TPD) Summary

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  • N-(2-thienylmethyl)-2,5-thiophenedisulfonamide (TPD) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.4464
ΔGstrain (kcal/mol) -0.314
 
M06 level
ΔGdist (kcal/mol) 0.3596
ΔGstrain (kcal/mol) -0.339
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.2906 0.7572 0.8714 2.1843
10 2.2325 0.4872 1.5774 0.0634
2 1.8191 0.6844 0.5714 1.8756
3 1.7122 0.7934 0.0188 0.4354
4 1.1906 0.7258 0.8692 2.1719
5 1.6915 0.7918 0.7693 1.2549
6 1.4698 0.3859 1.1378 1.3414
7 1.4957 0.4427 0 0.4689
8 2.0561 0.4239 0.8785 1.3086
9 2.2617 0.5325 1.4324 0
3D View
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Bioactive Conformational Ensemble Energies
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