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Molecular simulations of gram-negative bacterial membranes come of age

Molecular simulations of gram-negative bacterial membranes come of age
Molecular simulations of gram-negative bacterial membranes come of age

Gram-negative bacteria are protected by a multicompartmental molecular architecture known as the cell envelope that contains two membranes and a thin cell wall. As the cell envelope controls influx and efflux of molecular species, in recent years both experimental and computational studies of such architectures have seen a resurgence due to the implications for antibiotic development. In this article we review recent progress in molecular simulations of bacterial membranes. We show that enormous progress has been made in terms of the lipidic and protein compositions of bacterial systems. The simulations have moved away from the traditional setup of one protein surrounded by a large patch of the same lipid type toward a more bio-logically representative viewpoint. Simulations with multiple cell envelope components are also emerging. We review some of the key method developments that have facilitated recent progress, discuss some current limitations, and offer a perspective on future directions.

atomistic, bacterial membranes, cell envelope, coarse-grained, lipopolysaccharide, membrane proteins, O-antigen
0066-426X
171-188
Im, Wonpil
8bf787f4-fc58-4c33-9b54-05afd9e71879
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394
Im, Wonpil
8bf787f4-fc58-4c33-9b54-05afd9e71879
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394

Im, Wonpil and Khalid, Syma (2020) Molecular simulations of gram-negative bacterial membranes come of age. Annual Review of Physical Chemistry, 71, 171-188. (doi:10.1146/annurev-physchem-103019-033434).

Record type: Review

Abstract

Gram-negative bacteria are protected by a multicompartmental molecular architecture known as the cell envelope that contains two membranes and a thin cell wall. As the cell envelope controls influx and efflux of molecular species, in recent years both experimental and computational studies of such architectures have seen a resurgence due to the implications for antibiotic development. In this article we review recent progress in molecular simulations of bacterial membranes. We show that enormous progress has been made in terms of the lipidic and protein compositions of bacterial systems. The simulations have moved away from the traditional setup of one protein surrounded by a large patch of the same lipid type toward a more bio-logically representative viewpoint. Simulations with multiple cell envelope components are also emerging. We review some of the key method developments that have facilitated recent progress, discuss some current limitations, and offer a perspective on future directions.

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e-pub ahead of print date: 18 February 2020
Published date: 20 April 2020
Keywords: atomistic, bacterial membranes, cell envelope, coarse-grained, lipopolysaccharide, membrane proteins, O-antigen

Identifiers

Local EPrints ID: 440974
URI: http://eprints.soton.ac.uk/id/eprint/440974
ISSN: 0066-426X
PURE UUID: 31735374-fd4b-463f-9298-f89910c8a6dd
ORCID for Syma Khalid: ORCID iD orcid.org/0000-0002-3694-5044

Catalogue record

Date deposited: 26 May 2020 16:32
Last modified: 26 Nov 2021 02:52

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Contributors

Author: Wonpil Im
Author: Syma Khalid ORCID iD

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