Transient diquat inclusion and carboxylate-rim binding to carboxymethyl-α-cyclodextrin: a molecular dynamics study
Jing Chen, Xu Wu, Yongjian Huang, Wei Fu
This study uses molecular dynamics to show that diquat binds to carboxymethyl-α-cyclodextrin mainly through dynamic rim interactions rather than persistent cavity inclusion.
bioRxiv · Oct 30, 2026 · PreprintBiochemistry