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D-[(n-hydroxyamino)carbonyl]phenylalanine(INF) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.8581
ΔGstrain (kcal/mol) 2.7201
 
M06 level
ΔGdist (kcal/mol) 1.8943
ΔGstrain (kcal/mol) 1.7502
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.6186 0.345 1.5418 1.5800
2 0.4877 0.1905 0 0
3 1.5088 0.5217 0.9888 0.9350
3D View
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Bioactive Conformational Ensemble Energies
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