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N-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)isopipecolinic acid methyl ester (FD2) Summary

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  • N-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)isopipecolinic acid methyl ester (FD2) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) -0.029
ΔGstrain (kcal/mol) -0.364
 
M06 level
ΔGdist (kcal/mol) 0.2795
ΔGstrain (kcal/mol) 0.0856
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 4.1101 0.5036 0.6683 0.7254
2 3.5359 0.6991 2.4369 4.7417
3 3.6789 0.8965 2.8062 3.0439
4 3.676 1.1998 3.0764 3.7260
5 3.7093 0.8149 0.9368 1.6271
6 2.3239 1.0621 2.3849 2.2872
7 1.3882 0.7195 0 0
8 3.3445 1.1132 1.5033 5.1278
9 2.9377 0.7392 1.3412 4.8708
3D View
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Bioactive Conformational Ensemble Energies
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