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N-({1-[(2s)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-l-tryptophan (0DB) Summary

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  • N-({1-[(2s)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-l-tryptophan (0DB) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.2052
ΔGstrain (kcal/mol) 0.4268
 
M06 level
ΔGdist (kcal/mol) 1.9089
ΔGstrain (kcal/mol) 1.2382
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.0167 3.023 0.1261 0.7243
2 2.0092 1.3662 1.1900 2.3375
3 0.3382 1.3251
4 2.3648 2.8273 2.3425 1.1394
5 1.9362 2.435 0.4689 0.1248
6 2.0423 0.589 0.2707 0
7 2.3572 1.9626 1.3605 1.4765
8 2.7079 2.3487 2.7223 0.5518
9 2.448 3.8796 0 0.8187
3D View
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Bioactive Conformational Ensemble Energies
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