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N-[2-(4-bromocinnamylamino)ethyl]-5-isoquinoline sulfonamide (IQB) Summary

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  • N-[2-(4-bromocinnamylamino)ethyl]-5-isoquinoline sulfonamide (IQB) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 4.2776
ΔGstrain (kcal/mol) 4.1245
 
M06 level
ΔGdist (kcal/mol) 5.5833
ΔGstrain (kcal/mol) 5.4385
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.944 0.4294 1.4896 0
2 2.0298 0.6029 2.5833 5.5352
3 2.9666 0.7655 2.2834 3.6475
4 2.7032 0.4155 0 0.8323
5 2.5279 0.6764 3.9055 6.9569
6 2.4591 0.5587 1.8810 2.2902
7 2.4956 0.7749 1.2265 2.8645
8 2.504 1.0972 2.6726 5.4753
9 2.6787 0.5033 4.8362 4.4360
3D View
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Bioactive Conformational Ensemble Energies
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