title: Computer simulation studies of self-assembling macromolecules.
abstract: Coarse-grained (CG) molecular models are now widely used to understand the structure and functionality of macromolecular self-assembling systems. In the last few years, significant efforts have been devoted to construct quantitative CG models based on data from molecular dynamics (MD) simulations with more detailed all-atom (AA) intermolecular force fields as well as experimental thermodynamic data. We review some of the recent progress pertaining to the MD simulation of self-assembling macromolecular systems, using as illustrations the application of CG models to probe surfactant and lipid self-assembly including liposome and dendrimersome formation as well as the interaction of biomembranes with nanoparticles.
authors.affiliation: Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, Central-2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan. w.shinoda@aist.go.jp
authors.forename: Wataru
authors.initials: W
authors.lastname: Shinoda
authors.forename: Russell
authors.initials: R
authors.lastname: DeVane
authors.forename: Michael L
authors.initials: ML
authors.lastname: Klein
mesh_terms: D003198:Computer Simulation; D050091:Dendrimers / Q000737:chemistry; D008081:Liposomes / Q000737:chemistry; D008958:Models, Molecular; D053758:Nanoparticles / Q000737:chemistry; D011108:Polymers / Q000737:chemistry
chemical_list: D050091:Dendrimers; D008081:Liposomes; D011108:Polymers