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Cholic acid (CHD) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 3.2637
ΔGstrain (kcal/mol) 2.6651
 
M06 level
ΔGdist (kcal/mol) 3.1916
ΔGstrain (kcal/mol) 2.6654
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.356 0.2354 0.6166 0.3241
2 0.6491 0.4481 0.0357 0.6519
3 0.3716 0.4075 0.4932 0.4218
4 1.1128 0.2712 2.3552 2.0754
5 1.1268 0.4153 0 0
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Bioactive Conformational Ensemble Energies
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