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1-(5-isoquinolinesulfonyl)-2-methylpiperazine(IQP) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.1876
ΔGstrain (kcal/mol) 1.7698
 
M06 level
ΔGdist (kcal/mol) 3.4345
ΔGstrain (kcal/mol) 3.1221
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.3599 0.2728 0.5280 0.9854
2 1.7628 0.2157 1.2530 1.2050
3 1.9049 0.2548 0.4683 0.6027
4 2.2142 0.1769 0 0
5 1.333 0.1508 2.9975 2.7954
6 0.4595 0.8376 2.0990 3.3240
7 1.7294 0.2307 3.0586 4.1510
3D View
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Bioactive Conformational Ensemble Energies
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