title: Parametrization and application of a coarse grained force field for benzene/fullerene interactions with lipids.
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 C(60) 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.
authors.affiliation: Institute for Computational Molecular Science and Department of Chemistry, Temple University, 1901 North 13th Street, Philadelphia, Pennsylvania 19122, United States. devane@temple.edu
authors.forename: Russell
authors.initials: R
authors.lastname: DeVane
authors.forename: Arben
authors.initials: A
authors.lastname: Jusufi
authors.forename: Wataru
authors.initials: W
authors.lastname: Shinoda
authors.forename: Chi-cheng
authors.initials: CC
authors.lastname: Chiu
authors.forename: Steven O
authors.initials: SO
authors.lastname: Nielsen
authors.forename: Preston B
authors.initials: PB
authors.lastname: Moore
authors.forename: Michael L
authors.initials: ML
authors.lastname: Klein
mesh_terms: D001554:Benzene / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*
chemical_list: D037741:Fullerenes; D008051:Lipid Bilayers; D001554:Benzene