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N-[1h-indol-3-yl-acetyl]glycine acid (IAG) Summary

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  • N-[1h-indol-3-yl-acetyl]glycine acid (IAG) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.0864
ΔGstrain (kcal/mol) -0.037
 
M06 level
ΔGdist (kcal/mol) 0.4638
ΔGstrain (kcal/mol) 0.1036
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.7054 0.375 0.0764 1.0624
2 0.9942 0.6674 0.2488 1.7227
3 1.3375 0.2433 0.0790 1.0584
4 1.3386 1.0324 0.0747 1.0649
5 2.2648 0.8142 0 0
6 2.0502 0.3823 0.1357 1.4696
7 1.4183 0.4837 1.0819 2.1824
8 1.5557 0.7916 0.2530 1.5721
9 0.2023 0.4882 0.1556 1.3376
3D View
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Bioactive Conformational Ensemble Energies
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