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O6-cyclohexylmethoxy-2-(4'-sulphamoylanilino) purine (4SP) Summary

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  • O6-cyclohexylmethoxy-2-(4'-sulphamoylanilino) purine (4SP) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.6206
ΔGstrain (kcal/mol) 0.0151
 
M06 level
ΔGdist (kcal/mol) -0.162
ΔGstrain (kcal/mol) -1.184
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.6045 0.5726 0 0
2 1.195 0.36 1.2044 0.6489
3 2.537 0.8516 0.1442 0.0330
4 0.7852 0.8006 0.9450 0.4695
5 1.2321 0.2463 1.5745 0.2429
6 2.1761 0.4341 0.4815 0.1405
7 0.9694 0.4441 1.5640 0.2764
8 0.9847 0.5767 1.5129 0.1237
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Bioactive Conformational Ensemble Energies
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