Characterizing nanoparticle-membrane interactions via molecular dynamics simulations

Investigating how the surface chemistry of nanoparticles dictates their interaction with cells

Project leader: S. Vanni

Team: A. Fink, B. Rothen-Rutishauser, A. Radenovic, F. Stellacci, M. Mayer

Nanoparticles have similar sizes as pathogens and interact with the cellular membrane of eukaryotic cells in a similar fashion, typically entering the cell via the plasma membrane and interacting with various endomembranes. Unlike pathogens, however, nanoparticles lack the remarkable specificity gained during the evolutionary process and their design and optimization remains an expensive and time-consuming undertaking, especially considering the limited information available on their molecular interactions with cells. In this context, molecular dynamics (MD) simulations have emerged as a promising strategy to investigate the mechanistic details of the interaction of nanoparticles with membranes. In particular, MD simulations have been extensively used to study the uptake process of nanoparticles into the cell, focusing on membrane vesiculation, endocytic routes or passive permeation processes. While such work is certainly relevant for unders­tanding nanoparticle-cell interactions, it remains very difficult to determine the correspon­dence between generic models and the actual nanoma­terials. More accurate chemically-spe­c­ific MD simulations that take fully into account the influence of the nanoparticles surface chemistry are thus required. The goal of this project is to identify the most relevant chemical parameters that modulate nanoparticle-cell interactions to provide rational guidelines towards nanoparticle optimization.

Main investigator

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