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Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations

Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations
Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations
Polymyxins are used as last-resort antibiotics, where other treatments have been ineffectual due to antibiotic resistance. However, resistance to polymyxins has also been now reported, therefore it is instructive to characterise at the molecular level, the mechanisms of action of polymyxins. Here we review insights into these mechanisms from molecular dynamics simulations and discuss the utility of simulations as a complementary technique to experimental methodologies.
polymyxins, bacterial membranes, Molecular Dynamics
2688-4089
1061–1070
Weerakoon, Dhanushka
f7532cb1-9103-4f87-a1ae-ad1c17761fca
Petrov, Kamen
1675c125-7996-4b43-b14b-15b887906fb4
Pedebos, Conrado
87801080-118f-4814-8f86-3524184b0d88
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394
Weerakoon, Dhanushka
f7532cb1-9103-4f87-a1ae-ad1c17761fca
Petrov, Kamen
1675c125-7996-4b43-b14b-15b887906fb4
Pedebos, Conrado
87801080-118f-4814-8f86-3524184b0d88
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394

Weerakoon, Dhanushka, Petrov, Kamen, Pedebos, Conrado and Khalid, Syma (2021) Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations. Biophysical Reviews, 13, 1061–1070. (doi:10.1007/s12551-021-00869-8).

Record type: Article

Abstract

Polymyxins are used as last-resort antibiotics, where other treatments have been ineffectual due to antibiotic resistance. However, resistance to polymyxins has also been now reported, therefore it is instructive to characterise at the molecular level, the mechanisms of action of polymyxins. Here we review insights into these mechanisms from molecular dynamics simulations and discuss the utility of simulations as a complementary technique to experimental methodologies.

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Accepted/In Press date: 22 October 2021
Published date: 12 November 2021
Keywords: polymyxins, bacterial membranes, Molecular Dynamics

Identifiers

Local EPrints ID: 454567
URI: http://eprints.soton.ac.uk/id/eprint/454567
ISSN: 2688-4089
PURE UUID: 5e96bafe-35e4-46f8-bdb6-e745e92cad64
ORCID for Syma Khalid: ORCID iD orcid.org/0000-0002-3694-5044

Catalogue record

Date deposited: 16 Feb 2022 17:37
Last modified: 17 Mar 2024 03:11

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Contributors

Author: Dhanushka Weerakoon
Author: Kamen Petrov
Author: Conrado Pedebos
Author: Syma Khalid ORCID iD

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