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[((1r)-2-{(2s)-2-[({4-[amino(imino)methyl]benzyl}amino)carbonyl]azetidinyl}-1-cyclohexyl-2-oxoethyl)amino]acetic acid (MEL) Summary

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  • [((1r)-2-{(2s)-2-[({4-[amino(imino)methyl]benzyl}amino)carbonyl]azetidinyl}-1-cyclohexyl-2-oxoethyl)amino]acetic acid (MEL) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.8072
ΔGstrain (kcal/mol) 1.7488
 
M06 level
ΔGdist (kcal/mol) 2.5937
ΔGstrain (kcal/mol) 2.5899
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.3152 2.6326 2.3277 4.6363
2 3.064 1.0747 6.1821 6.5106
3 3.622 1.3778 2.2216 4.0318
4 3.2415 1.7749 0 0
5 3.6189 1.0108 2.8182 3.7056
6 3.351 1.0372 6.6949 6.1701
7 1.3857 2.4549 3.3766 4.8119
8 1.0886 2.1124 1.8022 3.5579
9 2.3794 1.7491 4.1517 5.6285
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Bioactive Conformational Ensemble Energies
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