Abstract
Biological applications of fullerenes are severely impeded by our incomplete understanding of their toxicity. Here we extend a recently developed computational method to gain insight into the behavior of fullerenes in lipid bilayer systems. The physical behavior of fullerenes is captured through a continuum model incorporating both their hollow geometry and surface chemistry. By using this model in molecular dynamics simulations we are able to continuously vary the fullerene size and study the resulting variation in equilibrium position, solvation free energy and water to lipid transfer free energy. The results show agreement with all-atom and coarse grained fullerene models and can be extended to study the aggregation of fullerenes in lipid bilayers.
Keywords: fullerenes, lipid bilayer, solvation free energy, nanoparticles, bio-nano interactions, mean field model, molecular dynamics, coarse grain, transfer free energy, Hamaker summation
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