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9-(4-hydroxybutyl)-n2-phenylguanine (BPG) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.4024
ΔGstrain (kcal/mol) 1.0632
 
M06 level
ΔGdist (kcal/mol) 1.2158
ΔGstrain (kcal/mol) 0.7272
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.1032 1.0263 1.4963 1.1964
2 1.9322 0.3643 1.7653 1.7588
3 1.6732 0.4418 2.6043 1.4871
4 0.9264 0.441 0.3276 0.0781
5 0.7178 0.3506 0 0
6 1.9863 0.4318 1.9415 1.3993
7 1.7411 0.4669 2.3971 1.8175
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Bioactive Conformational Ensemble Energies
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