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[4-(6-chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]- (3,4,5,6-tetrahydro-2h-[1,4']bipyridinyl-4-yl)- methanone (ZEN) Summary

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  • [4-(6-chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]- (3,4,5,6-tetrahydro-2h-[1,4']bipyridinyl-4-yl)- methanone (ZEN) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.1815
ΔGstrain (kcal/mol) -0.106
 
M06 level
ΔGdist (kcal/mol) 0.0454
ΔGstrain (kcal/mol) -0.035
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.7995 0.6175 1.6565 2.7104
10 1.7463 1.087 0 0
2 2.6594 0.7576 1.6472 2.9667
3 2.386 0.9241 1.0255 1.8973
4 2.7979 0.6447 0.9116 1.7066
5 3.2213 0.981 1.6948 2.4518
6 2.2723 0.7412 3.1301 3.8231
7 1.7101 0.6256 8.4305 8.9171
8 2.4647 1.2821 2.1887 2.8400
9 2.001 0.6495 2.2085 2.9888
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Bioactive Conformational Ensemble Energies
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