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[4-(4-acetylamino-phenyl)-3,5-dioxo-4-aza-tricyclo[5.2.2.0 2,6]undec-1-ylcarbamoyloxy]-acetic acid (FRA) Summary

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  • [4-(4-acetylamino-phenyl)-3,5-dioxo-4-aza-tricyclo[5.2.2.0 2,6]undec-1-ylcarbamoyloxy]-acetic acid (FRA) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.4009
ΔGstrain (kcal/mol) 1.5070
 
M06 level
ΔGdist (kcal/mol) 2.0733
ΔGstrain (kcal/mol) 1.3419
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.8747 0.3183 0 0
2 1.0878 0.529 0.0252 0.0330
3 1.014 0.4535 0.2031 0.4160
4 1.1146 0.3912 0.1443 0.5968
5 0.9806 0.6437 0.5683 0.9275
6 1.212 0.4943 0.2194 0.5085
3D View
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Bioactive Conformational Ensemble Energies
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