Computational studies on pseudorotaxanes by molecular dynamics and free energy perturbation simulations

Keyphrases

• Molecular Dynamics 100%
• Computational Study 100%
• Free Energy Perturbation 100%
• Dynamic Power 100%
• Pseudorotaxane 100%
• Computational Scheme 50%
• Acetonitrile 50%
• AMBER Force Field 50%
• Benzidine 50%
• Explicit Solvent Model 50%
• RESP Charges 50%
• Rotaxanes 50%
• Biphenol 50%
• Cyclobis(paraquat-p-phenylene) 50%

Chemistry

• Free Energy 100%
• Pseudorotaxane 100%
• Molecular Dynamics 100%
• Energetics 50%
• [2]rotaxane 50%
• Benzidine 50%
• Acetonitrile 50%
• Paraquat 50%