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N-[4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-prolinyl]-3-amino-propanoic acid (TP4) Summary

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  • N-[4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-prolinyl]-3-amino-propanoic acid (TP4) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.5094
ΔGstrain (kcal/mol) 0.1207
 
M06 level
ΔGdist (kcal/mol) -0.664
ΔGstrain (kcal/mol) -1.373
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.426 0 0.6327 0.7555
2 2.8455 0 0.9157 0.1462
3 2.2898 0 2.3531 2.6160
4 3.0359 0 2.9398 1.3839
5 2.9592 0 1.3079 0.5568
6 3.2959 0 1.4563 0.2548
7 2.8308 0 0 1.3633
8 2.0964 0 1.1236 0
3D View
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Bioactive Conformational Ensemble Energies
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