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D-leucyl-n-(4-fluorobenzyl)-l-phenylalaninamide (0FG) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.9035
ΔGstrain (kcal/mol) 1.4958
 
M06 level
ΔGdist (kcal/mol) 0.4888
ΔGstrain (kcal/mol) 0.2994
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.4011 0.4735 0.5043 1.8594
2 2.0365 0.263 1.0572 1.8613
3 2.1353 0.7093 1.1924 1.0860
4 2.1767 0.7256 1.3196 2.3611
5 1.9584 0.597 1.1317 0
6 3.3563 1.0904 4.5885 3.2287
7 2.1825 0.4999 0 1.3279
8 1.418 0.3423 2.9764 3.8273
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Bioactive Conformational Ensemble Energies
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