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of HIV therapy.The identification of chiral penicillamine (Pen) is of great significance for clinical medication safety. The host-guest systems formed by enantiomers and macromolecule can be applied to differentiate the chiral drugs and enable the drug delayed release. We hereby performed the dispersion corrected density functional theory (DFT-D) calculation on the complex formed by β-cyclodextrin(β-CD) and D/L-penicillamine (D/L-Pen). The diverse encapsulation configurations with different interaction energy show that both D-Pen and L-P
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