Parameterization and application of a coarse grained forcefield for benzene/fullerene interactions with lipids

Russell DeVane, Arben Jusufi, Wataru Shinoda, Chi-cheng Chiu, Steven O. Nielsen, Preston B. Moore, and Michael L. Klein

J. Phys. Chem. B 114, 16364-16372 (2010).

Recently, we reported new coarse grain (CG) forcefields for lipids and phenyl/fullerene based molecules. Here, we developed the cross parameters necessary to unite these forcefields 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 for benzene and C60 interactions with lipids. The resulting forcefield was tested on benzene rich lipid bilayers and shown to reproduce general behavior expected from experiments. The parameters were then applied to C60 interactions with lipid bilayers. Overall, the results showed excellent agreement with AA MD and experimental observations. In the C60 lipid systems, the fullerenes were shown to aggregate even at the lowest concentrations investigated.