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1-[n-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-d-phenylalanyl]piperidine (MID) Summary

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  • 1-[n-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-d-phenylalanyl]piperidine (MID) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.4336
ΔGstrain (kcal/mol) 1.3044
 
M06 level
ΔGdist (kcal/mol) 0.0802
ΔGstrain (kcal/mol) -0.154
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.8172 1.296 1.3163 0
2 4.0117 1.0616 2.4263 2.7406
3 4.1058 0.7625 0 1.1922
4 4.0705 1.3577 3.5984 4.1172
5 1.7333 1.2757 1.3489 0.7169
6 3.5213 1.1734 5.2166 4.7799
7 4.0934 1.102 2.9986 1.9150
8 3.415 2.0035 3.3568 3.0951
9 2.5709 0.9568 3.2457 5.3440
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Bioactive Conformational Ensemble Energies
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