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2-[3-methyl-4-(n-methyl-guanidino)-butyrylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester (FRG) Summary

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  • 2-[3-methyl-4-(n-methyl-guanidino)-butyrylamino]-3-(4-phenylethynyl-phenyl)-propionic acid methyl ester (FRG) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.5586
ΔGstrain (kcal/mol) 2.2036
 
M06 level
ΔGdist (kcal/mol) 4.0436
ΔGstrain (kcal/mol) 3.7715
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.8613 0.5782 0 0
10 1.5709 0.5645 1.3344 3.0744
2 2.8897 0.8163 0.7785 0.4264
3 2.8434 0.5106 1.8537 1.9343
4 2.4091 1.0084 2.4586 3.0428
5 2.3796 0.5662 2.2456 3.6640
6 1.4777 0.8507 1.1610 2.4556
7 2.4622 0.4293 3.4663 4.2713
8 1.9137 0.5661 0.9663 2.2831
9 2.23 0.8632 2.1514 2.9108
3D View
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Bioactive Conformational Ensemble Energies
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