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.
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Alpha-cyclodextrin:
Beta-cyclodextrin:
Dimethly-beta-cyclodextrin:
Gamma-cyclodextrin:
Hydroxypropyl_beta_cyclodextrin:
Methyl-beta-cyclodextrin:
Sulfobuty_ether_beta_cyclodextrin:
Trimethyl_beta_cyclodextrin:
