Your session will expire in 60 seconds

2-(benzylcarbamoyl-phenylacetylamino-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid (hydroxymethyl-2-phenylethyl)amide (G26) Summary

  • Home
  • 2-(benzylcarbamoyl-phenylacetylamino-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid (hydroxymethyl-2-phenylethyl)amide (G26) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 3.0755
ΔGstrain (kcal/mol) 3.0485
 
M06 level
ΔGdist (kcal/mol) 2.2964
ΔGstrain (kcal/mol) 1.7220
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 3.7303 0 2.4477 0.6765
2 3.6044 0 3.1224 1.4548
3 4.4743 0 2.8455 2.1256
4 3.9235 0 3.5636 0.8391
5 4.3143 0 3.6136 0.8084
6 2.7355 0 0 0
7 4.7975 0 2.6717 0.3628
8 2.1469 0 3.7732 1.0649
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