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N-[1h-indol-3-yl-acetyl]valine acid (IAV) 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) 1.16
ΔGstrain (kcal/mol) 2.21
 
M06 level
ΔGdist (kcal/mol) 2.76
ΔGstrain (kcal/mol) 2.55
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.1091 0.7476 0.6541 1.9290
2 1.5597 0.7221 1.0010 2.0594
3 0.5407 0.3473 0 1.1077
4 2.2842 0.5723 0.0561 1.6765
5 1.9649 0.4085 0.9558 2.7289
6 1.9863 1.0123 0.1909 2.0505
7 1.5025 0.6457 0.2322 1.9649
8 2.5801 0.7926 0.1696 0
9 0.8879 0.6136 0.0318 1.5035
3D View
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Bioactive Conformational Ensemble Energies
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