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N-[2-(methylamino)ethyl]-5-isoquinolinesulfonamide(IQS) Summary

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  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 3.3668
ΔGstrain (kcal/mol) 2.6759
 
M06 level
ΔGdist (kcal/mol) 3.5885
ΔGstrain (kcal/mol) 2.8677
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.5599 0.5479 0 0.4388
2 1.1166 0.4495 2.5889 5.2836
3 2.6804 0.3397 0.6816 0.3783
4 2.7559 0.2467 0.3830 0.1519
5 1.5331 0.3715 0.6620 0.4201
6 1.5703 0.2168 0.5908 0
7 1.5192 0.3291 1.0264 2.3268
8 2.6143 0.4081 3.3111 4.0311
9 2.059 0.4492 0.4311 1.4493
3D View
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Bioactive Conformational Ensemble Energies
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