Parametrization and application of a coarse grained force field for benzene/fullerene interactions with lipids

Russell Devane, Arben Jusufi, Wataru Shinoda, Chi Cheng Chiu, Steven O. Nielsen, Preston B. Moore, Michael L. Klein

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)

Abstract

Recently, we reported new coarse grain (CG) force fields for lipids and phenyl/fullerene based molecules. Here, we developed the cross parameters necessary to unite those force fields and then applied the model to investigate the nature of benzene and C60 interactions with lipid bilayers. The interaction parameters between the phenyl and lipid CG sites are based on experimental and all atom (AA) molecular dynamics (MD) data. The resulting force field was tested on benzene rich lipid bilayers and shown to reproduce general behavior expected from experiments. The parameters were then applied to C 60 interactions with lipid bilayers. Overall, the results showed excellent agreement with AA MD and experimental observations. In the C 60 lipid systems, the fullerenes were shown to aggregate even at the lowest concentrations investigated.

Original languageEnglish
Pages (from-to)16364-16372
Number of pages9
JournalJournal of Physical Chemistry B
Volume114
Issue number49
DOIs
Publication statusPublished - 2010 Dec 16

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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