Your session will expire in 60 seconds

N-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide (RS2) Summary

  • Home
  • N-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide (RS2) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.1654
ΔGstrain (kcal/mol) 1.4477
 
M06 level
ΔGdist (kcal/mol) 0.3960
ΔGstrain (kcal/mol) -0.262
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.515 1.4516 0 0.7498
2 2.3599 0.9935 0.1618 0.9676
3 2.5228 0.6909 0.2414 0.9612
4 0.4135 0.3401 1.3135 0.1768
5 2.28 0.4151 0.6967 0.6802
6 2.5279 0.3841 2.1029 2.8706
7 0.9511 0.4123 0.6543 0.7134
8 1.4978 0.4485 1.0969 0
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