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4-(n-hydroxyamino)-2r-isobutyl-2s-(2-thienylthiomethyl)succinyl-l-phenylalanine-n-methylamide (BAT) Summary

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  • 4-(n-hydroxyamino)-2r-isobutyl-2s-(2-thienylthiomethyl)succinyl-l-phenylalanine-n-methylamide (BAT) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.5550
ΔGstrain (kcal/mol) 0.0761
 
M06 level
ΔGdist (kcal/mol) 1.3245
ΔGstrain (kcal/mol) 1.0005
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.2879 0.7392 0 0
2 2.2213 0.7507 0.2417 0.2330
3 2.4199 0.5837 2.4162 4.3709
4 1.7493 0.7628 2.7594 3.0441
5 1.9948 1.0049 1.7651 3.7818
6 3.0497 0.7169 0.4248 3.7685
7 2.9503 0.5199 4.1512 8.8355
8 1.391 1.0903 2.5326 1.8557
3D View
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Bioactive Conformational Ensemble Energies
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