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6-o-cyclohexylmethyl guanine (CMG) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.7065
ΔGstrain (kcal/mol) 0.0201
 
M06 level
ΔGdist (kcal/mol) 0.8075
ΔGstrain (kcal/mol) 0.0284
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.3035 0.4548 0.0308 0.0355
2 0.6617 0.586 0 0
3 0.6548 0.2665 0.2405 0.2104
4 0.8313 0.4684 0.9148 0.5348
5 1.05 0.5357 0.9145 0.5440
6 1.0233 0.7174 6.2391 5.5051
7 0.8556 0.5263 4.2367 3.5239
8 1.0357 0.5298 1.5068 1.2916
9 1.1925 0.4948 1.6148 1.0697
3D View
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Bioactive Conformational Ensemble Energies
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