Lin-Feng Gong

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...