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4-acetyl-4-guanidino-6-methyl(propyl)carboxamide-4,5-dihydro-2h-pyran-2-carboxylic acid(G20) Summary

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  • 4-acetyl-4-guanidino-6-methyl(propyl)carboxamide-4,5-dihydro-2h-pyran-2-carboxylic acid(G20) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 3.1652
ΔGstrain (kcal/mol) 2.7010
 
M06 level
ΔGdist (kcal/mol) 2.4827
ΔGstrain (kcal/mol) 1.8892
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.0699 0.6092 1.7993 1.6521
2 2.4858 0.4633 0.4628 0.8022
3 0.7906 0.5274 2.1659 1.3002
4 1.1713 0.6767 1.5683 1.0751
5 2.3225 0.597 0 0.3884
6 2.4457 0.2989 0.7905 0.2907
7 2.5625 0.3729 0.6665 0
3D View
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Bioactive Conformational Ensemble Energies
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