NSTI BioNano 2010

Modeling the effect of dynamic surfaces on membrane penetration

R.C. Van Lehn, A. Alexander-Katz
Massachusetts Institute of Technology, US

Keywords: membrane penetration, drug delivery, surface reorganization, modeling

Abstract:

In this work, we use coarse-grained simulations to explore the non-specific penetration of cellular membranes by nanoparticles coated with hydrophobic and hydrophilic ligands that are capable of rearranging on the particle surface in response to the surrounding environment. Our work is motivated by existing dynamic surfaces, such as mixed polymer brushes that rearrange in response to selective solvents, or the formation of a changing protein corona around nanoparticles in vivo. We use a single interaction parameter to govern the mobility of ligands on the nanoparticle surface, and show that non-disruptive penetration is highly dependent on this parameter. Penetration occurs when the ligands are near an order-disorder transition on the surface such that they are able to form new phases in response to the bilayer’s hydrophilic head and hydrophobic tail regimes. We further explored penetration behavior as a function of nanoparticle size and the fraction of hydrophilic/hydrophobic ligands on the nanoparticle surface. Our results indicate that NPs with dynamic surfaces could be a new type of drug carrier ideal for non-specific membrane penetration.
 
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