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(4-benzyl-piperidin-1-yl)-(5-amidinomethyl-3ah-indol-2-yl-methanone (BPP) Summary

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  • (4-benzyl-piperidin-1-yl)-(5-amidinomethyl-3ah-indol-2-yl-methanone (BPP) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.7395
ΔGstrain (kcal/mol) 1.2648
 
M06 level
ΔGdist (kcal/mol) 1.0506
ΔGstrain (kcal/mol) 0.5294
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.86 0.9072 1.5572 1.2555
2 2.4155 0.2791 1.6076 1.3059
3 1.7819 0.4781 1.5611 1.3276
4 1.3068 0.5249 2.6868 1.9657
5 2.351 0.3322 0.0229 0.0665
6 1.4246 0.2517 0 0
7 1.6044 0.4874 2.6875 1.9687
8 1.6118 0.487 2.6170 1.7560
9 1.4857 0.323 2.2128 1.6962
3D View
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Bioactive Conformational Ensemble Energies
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