Cyclodextrin database

Total 8 cyclodextrin are available. Each cyclodextrin is calulated using DFT at the level of B3LYP(D3)/6-31G*. Bonded and nonbonded parameters of cyclodextrin were described with RESP charge and GAFF forcefield. N, M, L indicate the multiple unit, you can check it with the structure figure.

• Alpha-cyclodextrin:

  

• Beta-cyclodextrin:

  

• Dimethly-beta-cyclodextrin:

  

• Gamma-cyclodextrin:

  

• Hydroxypropyl_beta_cyclodextrin:

  

• Methyl-beta-cyclodextrin:

  

• Sulfobuty_ether_beta_cyclodextrin:

  

• Trimethyl_beta_cyclodextrin: