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O-methyl-n-[(2s)-4-methyl-2-(sulfanylmethyl)pentanoyl]-l-tyrosine (0QI) Summary

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  • O-methyl-n-[(2s)-4-methyl-2-(sulfanylmethyl)pentanoyl]-l-tyrosine (0QI) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.6797
ΔGstrain (kcal/mol) 1.3931
 
M06 level
ΔGdist (kcal/mol) 1.6614
ΔGstrain (kcal/mol) 1.4348
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.8982 0.2935 0.5260 0.6714
2 1.6734 0.9511 1.3784 1.8639
3 2.2207 0.5069 2.1095 2.9516
4 0.8305 0.3095 0 0
5 2.1109 0.4563 3.6081 4.2558
6 1.0322 0.3469 1.5262 1.9125
7 2.5642 0.6061 2.9538 1.7252
3D View
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Bioactive Conformational Ensemble Energies
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