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4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole (SB4) Summary

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  • 4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole (SB4) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.7737
ΔGstrain (kcal/mol) 0.2523
 
M06 level
ΔGdist (kcal/mol) 0.9237
ΔGstrain (kcal/mol) 0.3637
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.4837 0.574 0 0.0870
2 0.5693 0.5016 2.2286 1.7159
3 0.2335 0.4646 0.3291 0.3875
4 1.1103 0.4316 1.6322 1.5951
5 0.5263 0.5089 2.0306 1.5845
6 0.4817 0.4695 0.1950 0
3D View
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Bioactive Conformational Ensemble Energies
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