title: Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids.
abstract: In the framework of a recently developed scheme for a hybrid particle-field simulation technique where self-consistent field theory (SCF) and molecular dynamics (MD) are combined [ J. Chem. Phys. 2009 , 130 , 214106 ], specific coarse-grained models for phospholipids and water have been developed. We optimized the model parameters, which are necessary in evaluating the interactions between the particles and the density fields, so that the coarse-grained model can reproduce the structural properties of the reference particle-particle simulations. The development of these specific coarse-grained models suitable for hybrid particle-field simulations opens the way toward simulations of large-scale systems employing models with chemical specificity, especially for biological systems.
authors.affiliation: Dipartimento di Chimica e Biologia, Università di Salerno , I-84084 via Ponte don Melillo Fisciano (SA), Italy.|IMAST Scarl-Technological District in Polymer and Composite Engineering , P.le Fermi 1, 80055 Portici (NA), Italy.
authors.forename: Antonio
authors.initials: A
authors.lastname: De Nicola
authors.affiliation: Dipartimento di Chimica e Biologia, Università di Salerno , I-84084 via Ponte don Melillo Fisciano (SA), Italy.
authors.forename: Ying
authors.initials: Y
authors.lastname: Zhao
authors.affiliation: Department of Physics, Tohoku University , Aoba, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
authors.forename: Toshihiro
authors.initials: T
authors.lastname: Kawakatsu
authors.affiliation: Jacobs University Bremen , Campus Ring 1, D-28759 Bremen, Germany.
authors.forename: Danilo
authors.initials: D
authors.lastname: Roccatano
authors.affiliation: Dipartimento di Chimica e Biologia, Università di Salerno , I-84084 via Ponte don Melillo Fisciano (SA), Italy.|IMAST Scarl-Technological District in Polymer and Composite Engineering , P.le Fermi 1, 80055 Portici (NA), Italy.
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Milano