title: Molecular Simulations of Gram-Negative Bacterial Membranes: A Vignette of Some Recent Successes.
abstract: In the following review we use recent examples from the literature to discuss progress in the area of atomistic and coarse-grained molecular dynamics simulations of selected bacterial membranes and proteins, with a particular focus on Gram-negative bacteria. As structural biology continues to provide increasingly high-resolution data on the proteins that reside within these membranes, simulations have an important role to play in linking these data with the dynamical behavior and function of these proteins. In particular, in the last few years there has been significant progress in addressing the issue of biochemical complexity of bacterial membranes such that the heterogeneity of the lipid and protein components of these membranes are now being incorporated into molecular-level models. Thus, in future we can look forward to complementary data from structural biology and molecular simulations combining to provide key details of structure-dynamics-function relationships in bacterial membranes.
authors.affiliation: School of Chemistry, University of Southampton, Southampton, UK.
authors.forename: Jamie
authors.initials: J
authors.lastname: Parkin
authors.affiliation: Department of Biochemistry, University of Oxford, Oxford, UK.
authors.forename: Matthieu
authors.initials: M
authors.lastname: Chavent
authors.affiliation: School of Chemistry, University of Southampton, Southampton, UK. Electronic address: s.khalid@soton.ac.uk.
authors.forename: Syma
authors.initials: S
authors.lastname: Khalid
mesh_terms: D000595:Amino Acid Sequence; D001425:Bacterial Outer Membrane Proteins / Q000737:chemistry* / Q000378:metabolism; D002462:Cell Membrane / Q000737:chemistry / Q000378:metabolism; D006090:Gram-Negative Bacteria / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data
chemical_list: D001425:Bacterial Outer Membrane Proteins