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Aug 2026

Unraveling the R-Enantiomer Preference in Mirror-Image Cyclodextrin: An Integrated Multiscale Computational Study.

L-β-Cyclodextrin (L-CD), the mirror-image isomer of native β-cyclodextrin, provides a conceptually novel chiral microenvironment for pharmaceutical enantioseparation; however, its full separation potential and recognition mechanism remain largely unexplored, hindering its rational development. Herein, a multiscale comp...

Hong-Ye Li, Xin-Di Liu, Yu-Hao Chen et al. · 1 citation
Sep 2026

Chiral Recognition of β-Cyclodextrin for Propranolol Driven by Coordinated Multiple Effects: A Multi-Scale Molecular Dynamics Study

A comprehensive understanding of cyclodextrin-chiral drug interactions is crucial for efficient enantiomer separation. The chiral recognition mechanism of β-cyclodextrin (β-CD) toward propranolol was investigated using a multi-scale framework integrating molecular dynamics (MD), umbrella sampling (US) and density fun...

Hong-Ye Li, Lin-Feng Gong, Min Wang et al. · 0 citations

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