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4-[(6-amino-4-pyrimidinyl)amino]benzenesulfonamide(U55) Summary

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  • 4-[(6-amino-4-pyrimidinyl)amino]benzenesulfonamide(U55) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.6749
ΔGstrain (kcal/mol) 0.4452
 
M06 level
ΔGdist (kcal/mol) -0.096
ΔGstrain (kcal/mol) -0.781
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.2768 0.2335 1.3766 0.8259
2 0.4573 0.2342 1.3736 0.7248
3 0.8719 0.4029 1.3404 0.7834
4 0.9917 0.4199 1.4976 1.0747
5 0.8734 0.2706 1.4011 0.8635
6 1.3659 0.4299 0 0.0118
7 0 0
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Bioactive Conformational Ensemble Energies
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