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Progress in molecular dynamics simulations of gram-negative bacterial cell envelopes

Progress in molecular dynamics simulations of gram-negative bacterial cell envelopes
Progress in molecular dynamics simulations of gram-negative bacterial cell envelopes
Bacteria are protected by complex molecular architectures known as the cell envelope. The cell envelope is composed of regions with distinct chemical compositions and physical properties, namely, membranes and a cell wall. To develop novel antibiotics to combat pathogenic bacteria, molecular level knowledge of the structure, dynamics, and interplay between the chemical components of the cell envelope that surrounds bacterial cells is imperative. In addition, conserved molecular patterns associated with the bacterial envelope are recognized by receptors as part of the mammalian defensive response to infection, and an improved understanding of bacteria–host interactions would facilitate the search for novel immunotherapeutics. This Perspective introduces an emerging area of computational biology: multiscale molecular dynamics simulations of chemically complex models of bacterial lipids and membranes. We discuss progress to date, and identify areas for future development that will enable the study of aspects of the membrane components that are as yet unexplored by computational methods.
1948-7185
2513-2518
Boags, Alister
ec8b83d9-0601-4c97-8acc-3a26349a3076
Hsu, Pin-chia
4b4c8c18-752e-4ba8-a456-0fc71df1b286
Samsudin, Firdaus
0f4f91f5-5c45-4041-897a-8943fafc214b
Bond, Peter J.
f6fa881e-cc1e-496c-8811-3433968a9bca
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394
Boags, Alister
ec8b83d9-0601-4c97-8acc-3a26349a3076
Hsu, Pin-chia
4b4c8c18-752e-4ba8-a456-0fc71df1b286
Samsudin, Firdaus
0f4f91f5-5c45-4041-897a-8943fafc214b
Bond, Peter J.
f6fa881e-cc1e-496c-8811-3433968a9bca
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394

Boags, Alister, Hsu, Pin-chia, Samsudin, Firdaus, Bond, Peter J. and Khalid, Syma (2017) Progress in molecular dynamics simulations of gram-negative bacterial cell envelopes. The Journal of Physical Chemistry Letters, 8 (11), 2513-2518. (doi:10.1021/acs.jpclett.7b00473).

Record type: Article

Abstract

Bacteria are protected by complex molecular architectures known as the cell envelope. The cell envelope is composed of regions with distinct chemical compositions and physical properties, namely, membranes and a cell wall. To develop novel antibiotics to combat pathogenic bacteria, molecular level knowledge of the structure, dynamics, and interplay between the chemical components of the cell envelope that surrounds bacterial cells is imperative. In addition, conserved molecular patterns associated with the bacterial envelope are recognized by receptors as part of the mammalian defensive response to infection, and an improved understanding of bacteria–host interactions would facilitate the search for novel immunotherapeutics. This Perspective introduces an emerging area of computational biology: multiscale molecular dynamics simulations of chemically complex models of bacterial lipids and membranes. We discuss progress to date, and identify areas for future development that will enable the study of aspects of the membrane components that are as yet unexplored by computational methods.

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Accepted/In Press date: 3 May 2017
e-pub ahead of print date: 3 May 2017
Published date: 1 June 2017

Identifiers

Local EPrints ID: 412928
URI: https://eprints.soton.ac.uk/id/eprint/412928
ISSN: 1948-7185
PURE UUID: 38a2403f-54d9-4c36-ba94-7cb4fed602c8
ORCID for Syma Khalid: ORCID iD orcid.org/0000-0002-3694-5044

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Date deposited: 08 Aug 2017 16:31
Last modified: 07 Aug 2019 04:42

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