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3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid (GKN) Summary

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  • 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid (GKN) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 3.7487
ΔGstrain (kcal/mol) 2.7441
 
M06 level
ΔGdist (kcal/mol) 4.0093
ΔGstrain (kcal/mol) 3.0115
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.3474 0.4431 2.0237 1.9138
2 1.0745 0.4687 0.2346 0.1531
3 1.1866 0.5116 0.1373 0.1197
4 0.7751 0.4067 0 0
5 1.144 0.583 0.4068 0.4281
6 1.2553 0.2765 0.3409 0.2923
7 1.5425 0.5282 0.3118 0.3288
8 1.6057 0.4931 0.2495 0.5803
9 1.63 0.2968 0.2607 0.1958
3D View
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Bioactive Conformational Ensemble Energies
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