2017
DOI: 10.1021/acs.jpclett.7b02432
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It Is Complicated: Curvature, Diffusion, and Lipid Sorting within the Two Membranes of Escherichia coli

Abstract: The cell envelope of Gram-negative bacteria is composed of two membranes separated by a soluble region. Here, we report microsecond time scale coarse-grained molecular dynamics simulations of models of the Escherichia coli cell envelope that incorporate both membranes and various native membrane proteins. Our results predict that both the inner and outer membranes curve in a manner dependent on the size of the embedded proteins. The tightly cross-linked lipopolysaccharide molecules (LPS) of the outer membrane … Show more

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Cited by 55 publications
(59 citation statements)
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“…To what extent do these simulations inform our understanding of the dynamic organisation of bacterial OMPs? Much recent work has focussed on modelling the interactions of LPS in such membranes 44 46 . LPS was not included in our simulations, as we wished to mimic the simpler in vitro system discussed above.…”
Section: Resultsmentioning
confidence: 99%
“…To what extent do these simulations inform our understanding of the dynamic organisation of bacterial OMPs? Much recent work has focussed on modelling the interactions of LPS in such membranes 44 46 . LPS was not included in our simulations, as we wished to mimic the simpler in vitro system discussed above.…”
Section: Resultsmentioning
confidence: 99%
“…1A and D), a small population of this complex had been observed previously from recombinant preparations (17). Since a domain swapped dimer was observed by x-ray analysis of Bam E alone (18), and NMR solution studies were consistent with a population of BamE dimers (19), we docked into Bam ABCD a BamE dimer and used MD simulation to test its stability (20). The complex remained stable over 5 μs, following heating to 323 K, consistent with its viability in the E. coli outer membrane lipid environment.…”
mentioning
confidence: 74%
“…Complex membrane protein environments can be treated with fewer limitations than at the all-atom level. been simulated, revealing that both membranes curve in a manner dependent on the size of the embedded proteins [223] ( Figure 12D). Similar approaches enabled the simulation of enveloped viruses whose shells encompass complex compositions [224][225][226].…”
Section: Simulating Biological Membrane Dynamics At Multiple Scalesmentioning
confidence: 99%