4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-proline (TP3) Summary

QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.0283
ΔGstrain (kcal/mol) 2.0202
 
M06 level
ΔGdist (kcal/mol) -0.603
ΔGstrain (kcal/mol) -0.651
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.9166 0 3.4282 2.2542
2 1.9606 0 2.9583 1.9523
3 1.7018 0 4.7892 2.5277
4 1.4667 0 3.7151 3.0143
5 2.0665 0 4.6319 4.5723
6 2.1225 0 0 0
7 2.5493 0 6.4662 3.7271
8 1.101 0 3.8728 3.3323
3D View
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Bioactive Conformational Ensemble Energies