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(r)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide (SBR) Summary

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  • (r)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide (SBR) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.7551
ΔGstrain (kcal/mol) 0.1159
 
M06 level
ΔGdist (kcal/mol) 1.3414
ΔGstrain (kcal/mol) 0.4445
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.7864 0.864 1.2161 0.0034
10 1.6742 0.5949 0.4763 0.3283
2 2.5574 0.743 2.0764 0.7183
3 1.6353 0.4996 0.4798 0.4405
4 2.65 0.3752 1.6726 0.4496
5 2.8943 0.4203 1.5343 0.5471
6 1.6085 0.6895 0.7915 1.1800
7 1.4108 0.6267 0.5220 1.0483
8 2.0439 0.2206 0 0
9 1.8619 0.5374 1.4863 1.9849
3D View
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Bioactive Conformational Ensemble Energies
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