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Published October 10, 2012 | Published
Journal Article Open

Minimum free energy paths for a nanoparticle crossing the lipid membrane


Within self-consistent field theory, we develop an "on-the-fly" string method to compute the minimum free energy path for several activated processes involving a charged, solvophobic nanoparticle and a lipid membrane. Under tensions well below the mechanical stability limit of the membrane, and in the regime where the event can occur on experimentally relevant time scales, our study suggests that there can be at least three competing pathways for crossing the membrane: (1) particle-assisted membrane rupture, (2) particle insertion into a metastable pore followed by translocation and membrane resealing, and (3) particle insertion into a metastable pore followed by membrane rupture. In the context of polymer-based gene delivery systems, we discuss the implications of these results for the endosomal escape mechanism.

Additional Information

© 2012 Royal Society of Chemistry. Received 13th June 2012; accepted 14th September 2012. First published on the web 10 Oct 2012. The authors would like to thank Daniel Appelö for many helpful discussions. This work was supported by the Joseph J. Jacobs Institute for Molecular Engineering for Medicine and by a Sandia National Laboratory Fellowship to C.L.T. The computing facility on which the calculations were performed is supported by an NSF-MRI grant, Award no. CHE-1040558.

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