DOE OSTI · 2476751
A multi-scale framework for predicting α-cyclodextrin assembly on polyethylene glycol axles
Abstract
We predict the assembly and time-dependent distribution of cyclodextrin along PEG axles by combining atomistic molecular dynamics with an analytical treatment of bulk diffusion. Our kinetic Monte Carlo can aid in the design of polypseudorotaxanes.
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Smith, Cameron D., Ke, Chenfeng, Zhang, Wenlin. 2024-11-20. A multi-scale framework for predicting α-cyclodextrin assembly on polyethylene glycol axles. https://doi.org/10.1039/d4sm01048e
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