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Konrad Adam Michalik

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Open access Sep 2026

Can Molecular Docking Predict Guest Orientation in β-Cyclodextrin? A Cross-Docking and DFT Refinement Study

Molecular docking is widely used to predict cyclodextrin host–guest structures, yet its ability to reproduce the directional orientation of asymmetric guests within the β-cyclodextrin (β-CD) cavity has rarely been evaluated systematically. Here, 20 crystallographically characterized 1:1 β-CD complexes containing asymme...

E. Napiórkowska, Konrad Adam Michalik, Ł. Szeleszczuk · 0 citations

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