A multi-scale framework for predicting α-cyclodextrin assembly on polyethylene glycol axles

Smith, Cameron D.; Ke, Chenfeng; Zhang, Wenlin

doi:10.1039/D4SM01048E

Title: A multi-scale framework for predicting α-cyclodextrin assembly on polyethylene glycol axles

Journal Article · 20 November 2024 · Soft Matter

DOI: https://doi.org/10.1039/D4SM01048E · OSTI ID:2476751

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Department of Chemistry, Dartmouth College, Hanover, New Hampshire 03755, USA
Department of Chemistry, Washington University in St. Louis, One Brookings Drive, St. Louis, MO 63130, USA

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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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0022267

OSTI ID:: 2476751

Journal Information:: Soft Matter, Journal Name: Soft Matter Journal Issue: 45 Vol. 20; ISSN SMOABF; ISSN 1744-683X

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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