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N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide (CKI) Summary

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  • N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide (CKI) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.4249
ΔGstrain (kcal/mol) -0.265
 
M06 level
ΔGdist (kcal/mol) 1.5365
ΔGstrain (kcal/mol) 0.9090
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.0234 0.4443 1.9266 3.0579
2 2.1217 0.3659 0.0018 0.0405
3 1.1812 0.4093 0 0
4 2.1233 0.4948 0.0134 0.0552
5 1.8132 0.3345 1.4331 3.3094
6 1.0935 0.2951 1.3631 2.0736
7 1.0405 0.543 2.9652 3.9977
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Bioactive Conformational Ensemble Energies
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