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Methylamino-phenylalanyl-leucyl-hydroxamic acid (PLH) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.1402
ΔGstrain (kcal/mol) 1.6305
 
M06 level
ΔGdist (kcal/mol) 2.8264
ΔGstrain (kcal/mol) 2.3517
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.8805 0.6564 0 0
2 1.6936 0.632 0.8224 2.6147
3 1.7247 1.1318 0.4646 0.8723
4 1.6498 0.8124 3.0225 3.6874
5 3.1638 0.7938 0.2811 0.0343
6 1.2987 0.6077 2.4047 3.5166
7 1.6401 0.3306 2.5235 1.9157
3D View
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Bioactive Conformational Ensemble Energies
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