title: Living on the edge: Simulations of bacterial outer-membrane proteins.
abstract: Gram-negative bacteria are distinguished in part by a second, outer membrane surrounding them. This membrane is distinct from others, possessing an outer leaflet composed not of typical phospholipids but rather large, highly charged molecules known as lipopolysaccharides. Therefore, modeling the structure and dynamics of proteins embedded in the outer membrane requires careful consideration of their native environment. In this review, we examine how simulations of such outer-membrane proteins have evolved over the last two decades, culminating most recently in detailed, highly accurate atomistic models of the outer membrane. We also draw attention to how the simulations have coupled with experiments to produce novel insights unattainable through a single approach. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov.
authors.affiliation: School of Physics, Georgia Institute of Technology, Atlanta, GA 30332, United States.
authors.forename: Anna
authors.initials: A
authors.lastname: Pavlova
authors.affiliation: School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA 30332, United States.
authors.forename: Hyea
authors.initials: H
authors.lastname: Hwang
authors.affiliation: School of Physics, Georgia Institute of Technology, Atlanta, GA 30332, United States.
authors.forename: Karl
authors.initials: K
authors.lastname: Lundquist
authors.affiliation: School of Physics, Georgia Institute of Technology, Atlanta, GA 30332, United States.
authors.forename: Curtis
authors.initials: C
authors.lastname: Balusek
authors.affiliation: School of Physics, Georgia Institute of Technology, Atlanta, GA 30332, United States. Electronic address: gumbart@physics.gatech.edu.
authors.forename: James C
authors.initials: JC
authors.lastname: Gumbart
mesh_terms: D001425:Bacterial Outer Membrane Proteins / Q000737:chemistry* / Q000648:ultrastructure*; D001665:Binding Sites; D002462:Cell Membrane / Q000737:chemistry* / Q000648:ultrastructure*; D006090:Gram-Negative Bacteria / Q000737:chemistry* / Q000648:ultrastructure; D008051:Lipid Bilayers / Q000737:chemistry; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D011487:Protein Conformation
chemical_list: D001425:Bacterial Outer Membrane Proteins; D008051:Lipid Bilayers
keywords: Lipopolysaccharide; Molecular dynamics; Outer membrane; Outer membrane protein; Simulation