Article thumbnail

Application of a Continuum Mean Field Approximation to Fullerenes in Lipid

By R. J. K. Udayana Ranatunga and Steven O. Nielsen


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

Topics: Fullerenes, lipid bilayer, solvation free energy, nanoparticles, bio-nano interactions, mean field model, molecular dynamics, coarse grain, transfer free energy
Year: 2012
OAI identifier: oai:CiteSeerX.psu:
Provided by: CiteSeerX
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • (external link)
  • (external link)
  • Suggested articles

    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.