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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) -0.356
ΔGstrain (kcal/mol) -0.903
 
M06 level
ΔGdist (kcal/mol) -1.275
ΔGstrain (kcal/mol) -1.886
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 3.1182 0.5138 0 0
2 2.222 1.0613 0.2790 0.2949
3 2.9903 0.9883 0.8799 0.4356
4 2.0144 1.6322 0.9645 1.7135
5 2.6244 0.5699 1.5441 1.2655
6 2.0901 0.6877 0.8789 0.7759
7 2.9018 1.1415 1.6528 1.1580
8 1.8039 0.598 1.3066 1.1881
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Bioactive Conformational Ensemble Energies
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