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3-[(3'-aminomethyl-biphenyl-4-carbonyl)-amino]-2-(3-carbamimidoyl-benzyl)-butyric acid methyl ester (RPR) Summary

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  • 3-[(3'-aminomethyl-biphenyl-4-carbonyl)-amino]-2-(3-carbamimidoyl-benzyl)-butyric acid methyl ester (RPR) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.7023
ΔGstrain (kcal/mol) 0.7763
 
M06 level
ΔGdist (kcal/mol) 1.5838
ΔGstrain (kcal/mol) 0.8254
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.4398 0.6804 2.5419 0.7901
10 2.427 0.5577 0.0485 1.1059
2 2.446 0.2647 2.6944 0.8822
3 1.4732 0.446 0.5778 0.7343
4 1.9026 0.5477 0.4697 0.6317
5 2.1114 0.522 0.0154 0.7988
6 2.4403 0.3985 0.9499 1.5146
7 2.1542 0.5781 0 0.2879
8 2.48 0.355 0.1162 0.5882
9 3.0246 0.5698 3.1714 0
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Bioactive Conformational Ensemble Energies
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