title: Perfluoroalkane force field for lipid membrane environments.
abstract: In this work, we present atomic parameters of perfluoroalkanes for use within the CHARMM force field. Perfluorinated alkanes represent a special class of molecules. On the one hand, they are considerably more hydrophobic than lipids, but on the other hand, they are not lipophilic either. Instead, they represent an independent class of philicity, enabling a whole portfolio of applications within both materials science and biochemistry. We performed a thorough parametrization of all bonded and nonbonded parameters with a particular focus on van der Waals parameters. Here, the general framework of the CHARMM and CGenFF force fields has been followed. The van der Waals parameters have been fitted to experimental densities over a wide range of temperatures and pressures. This newly parametrized class of molecules will open the gate for a variety of simulations of biologically relevant systems within the CHARMM force field. A particular perspective for the present work is the influence of polyphilic transmembrane molecules on membrane properties, aggregation phenomena, and transmembrane channels.
authors.affiliation: Dahlem Center for Complex Quantum Systems, Freie Universität Berlin , Arnimallee 14, 14195 Berlin, Germany.
authors.forename: Guido Falk
authors.initials: GF
authors.lastname: von Rudorff
authors.forename: Tobias
authors.initials: T
authors.lastname: Watermann
authors.forename: Daniel
authors.initials: D
authors.lastname: Sebastiani