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Keywords:

  • partition coefficient paclitaxel;
  • coarse grain molecular dynamics;
  • drug delivery;
  • thermodynamic integration
Thumbnail image of graphical 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.