Your session will expire in 60 seconds

Cholic acid (CHD) Summary

  • Home
  • Cholic acid (CHD) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.7856
ΔGstrain (kcal/mol) 2.3542
 
M06 level
ΔGdist (kcal/mol) 2.8783
ΔGstrain (kcal/mol) 2.2721
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.7035 0.4493 0.1567 0.0529
2 0.7948 0.2476 0.7043 0
3 0.6657 0.2895 0 0.0832
3D View
Actions
Download Conformations
Bioactive Conformational Ensemble Energies
This website uses cookies to ensure you get the best experience on our website. Our Cookie Policy
Understand
2025 © Molecular Modeling and Bioinformatics Group