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Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG-MD) of Taxol in Worm-Like PEG-PCL Micelles

Authors

  • Sharon M. Loverde,

    Corresponding author
    1. Chemical and Biomolecular Engineering, University of Pennsylvania, 129 Towne Building, 220 South 33rd St., University of Pennsylvania, Philadelphia, PA 19104, USA
    • Chemical and Biomolecular Engineering, University of Pennsylvania, 129 Towne Building, 220 South 33rd St., University of Pennsylvania, Philadelphia, PA 19104, USA.
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  • Michael L. Klein,

    1. Department of Chemistry, Temple University, Beury Hall 130, 1901 N. 13th St., Philadelphia, PA 19122, USA
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  • Dennis E. Discher

    Corresponding author
    1. Chemical and Biomolecular Engineering, University of Pennsylvania, 129 Towne Building, 220 South 33rd St., University of Pennsylvania, Philadelphia, PA 19104, USA
    • Chemical and Biomolecular Engineering, University of Pennsylvania, 129 Towne Building, 220 South 33rd St., University of Pennsylvania, Philadelphia, PA 19104, USA.
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Abstract

Nanoparticle shape can improve drug delivery based on the surprising effectiveness of flexible, worm-like nanocarriers (Worms) that increase the amount of drug delivered to tumors and shrink the tumors more effectively than spherical micelles (Spheres). Here, all-atom molecular dynamics (MD) simulations are used to build a rational coarse grain (rCG) model that helps clarify shape-dependent effects in delivery of the widely used anti-cancer drug Taxol by block copolymer micelles.

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