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

SM Loverde and ML Klein and DE Discher, ADVANCED MATERIALS, 24, 3823-3830 (2012).

DOI: 10.1002/adma.201103192

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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