Effects of spherical fullerene nanoparticles on a dipalmitoyl phosphatidylcholine lipid monolayer: A coarse grain molecular dynamics approach

Chi Cheng Chiu, Wataru Shinoda, Russell H. Devane, Steven O. Nielsen

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

The effect of carbon-based nanoparticles (CNPs) on biological systems is currently of great concern. Yet, few experimental techniques are capable of directly imaging and probing the energetics of such nano-bio systems. Here, we use coarse grain molecular dynamics simulations to study spherical fullerene molecules interacting with dipalmitoyl phosphatidylcholine (DPPC) lipid membranes. Using free energy calculations we show that all the tested fullerene molecules can spontaneously diffuse into both a lipid bilayer and a lipid monolayer. In addition, we establish that large fullerene molecules tend to partition preferentially into bilayers, which affects the lipid monolayer-to-bilayer transition during the respiration cycle. Our results identify a possible CNP perturbation to the function of the pulmonary monolayer membrane and suggest a potential pathway for CNP entry into the body through lung inhalation.

Original languageEnglish
Pages (from-to)9610-9616
Number of pages7
JournalSoft Matter
Volume8
Issue number37
DOIs
Publication statusPublished - 2012 Oct 7

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics

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