title: Lipid/protein interactions and the membrane/water interfacial region.
abstract: Despite the importance of lipid/protein interactions in the folding, assembly, stability, and function of membrane proteins, information at an atomic level on how such proteins interact with the lipids that surround them remains sparse. The dynamics and flexible nature of the protein/bilayer interaction make it difficult to study, for example, by crystallographic means. However, based on recent progress in molecular simulations of membranes it is possible to address this problem computationally. This communication reports one of the first attempts to use multiple ns molecular simulations to establish a qualitative picture of the intermolecular interactions between the lipids of a bilayer and two topologically different membrane proteins for which a high resolution (2 A or better) X-ray structure is available.
authors.affiliation: Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, UK.
authors.forename: Carmen
authors.initials: C
authors.lastname: Domene
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Bond
authors.forename: Sundeep S
authors.initials: SS
authors.lastname: Deol
authors.forename: Mark S P
authors.initials: MS
authors.lastname: Sansom
mesh_terms: D001425:Bacterial Outer Membrane Proteins / Q000737:chemistry* / Q000378:metabolism; D001426:Bacterial Proteins / Q000737:chemistry* / Q000378:metabolism; D003198:Computer Simulation; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry* / Q000378:metabolism; D008051:Lipid Bilayers / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D010713:Phosphatidylcholines / Q000737:chemistry* / Q000378:metabolism; D015221:Potassium Channels / Q000737:chemistry* / Q000378:metabolism; D014867:Water / Q000737:chemistry / Q000378:metabolism
chemical_list: D001425:Bacterial Outer Membrane Proteins; D001426:Bacterial Proteins; D008051:Lipid Bilayers; D010713:Phosphatidylcholines; D015221:Potassium Channels; C107790:prokaryotic potassium channel; D014867:Water; C078167:OMPA outer membrane proteins; C028694:1-palmitoyl-2-oleoylphosphatidylcholine; D004134:Dimyristoylphosphatidylcholine