title: Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems.
abstract: We present a methodology to develop coarse-grained lipid models such that electrostatic interactions between the coarse-grained sites can be derived accurately from an all-atom molecular dynamics trajectory and expressed as an effective pairwise electrostatic potential with appropriate screening functions. The reference nonbonded forces from the all-atom trajectory are decomposed into separate electrostatic and van der Waals (vdW) forces, based on the multiscale coarse-graining method. The coarse-grained electrostatic potential is assumed to be a general function of unknown variables and the final site-site interactions are obtained variationally, where the residual of the electrostatic forces from the assumed field is minimized. The resulting electrostatic interactions are fitted to screened electrostatics functions, with a special treatment for distance-dependent dielectrics and screened dipole-dipole interactions. The vdW interactions are derived separately. The resulting charged hybrid coarse-graining method is applied to various solvent-free three-site models of anionic lipid systems.
authors.affiliation: Department of Chemistry, Institute for Biophysical Dynamics, James Franck Institute, and Computation Institute, The University of Chicago , 5735 S. Ellis Ave., Chicago, Illinois 60637, United States.
authors.forename: Anand
authors.initials: A
authors.lastname: Srivastava
authors.affiliation: Department of Chemistry, Institute for Biophysical Dynamics, James Franck Institute, and Computation Institute, The University of Chicago , 5735 S. Ellis Ave., Chicago, Illinois 60637, United States.
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth