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N-(p-cyanophenyl)-n'-diphenylmethyl-guanidine-acetic acid (GAS) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.6131
ΔGstrain (kcal/mol) 2.6007
 
M06 level
ΔGdist (kcal/mol) 0
ΔGstrain (kcal/mol) 0
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.3204 0.7677 3.3858 NA
2 1.465 1.6709 2.5348 NA
3 2.4657 1.3303 4.3621 NA
4 1.3362 1.0888 8.5043 NA
5 0 4.2250 NA
6 1.7999 1.3069 0 NA
7 2.2531 1.2534 3.5168 NA
8 1.0245 0.8066 8.3862 NA
9 2.0537 0.7501 NA
3D View
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Bioactive Conformational Ensemble Energies
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