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N-benzyl-4-sulfamoyl-benzamide (BSB) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.9167
ΔGstrain (kcal/mol) -0.030
 
M06 level
ΔGdist (kcal/mol) 1.0900
ΔGstrain (kcal/mol) 0.1431
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.142 0.4383 0.1320 0.2721
2 1.4251 0.7979 0.1128 0.2424
3 1.2923 0.8199 0 0.1300
4 1.4209 0.3441 0.4538 0.4358
5 1.2357 0.2921 0.1088 0.2828
6 1.3433 0.6008 0.1272 0.1701
7 0.6545 0.5003 0.8951 0
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Bioactive Conformational Ensemble Energies
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