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Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations

Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations
Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations
A recently developed coarse-grain model is applied to simulate hydrated membranes containing the lamellar lipid DOPC and the nonlamellar lipid DOPE. In a first series of simulations, DOPC–water and DOPE–water systems are shown to form respectively bilayers and inverse hexagonal phases, in agreement with the well-known behaviour observed experimentally. A second set of calculations is then run to investigate several fundamental physical features of mixed DOPC–DOPE bilayers at different relative compositions. In particular, a quantitative characterisation is obtained of the internal distributions (profiles) of lateral pressure and electrical potential. These two properties, very difficult to measure experimentally, are thought to underpin many key membrane phenomena, including nonspecific lipid-mediated mechanisms of protein regulation. The molecular origin of the distributions, and their dependence on changes in the DOPC : DOPE ratio, are explained through an analysis of separate contributions from individual interaction types and molecular groups.
0301-7249
249-272
Orsi, Mario
62904259-9a93-4d02-8ce6-d8ef53dfcbf1
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Orsi, Mario
62904259-9a93-4d02-8ce6-d8ef53dfcbf1
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5

Orsi, Mario and Essex, Jonathan W. (2012) Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations. Faraday Discussions, 161, 249-272. (doi:10.1039/C2FD20110K).

Record type: Article

Abstract

A recently developed coarse-grain model is applied to simulate hydrated membranes containing the lamellar lipid DOPC and the nonlamellar lipid DOPE. In a first series of simulations, DOPC–water and DOPE–water systems are shown to form respectively bilayers and inverse hexagonal phases, in agreement with the well-known behaviour observed experimentally. A second set of calculations is then run to investigate several fundamental physical features of mixed DOPC–DOPE bilayers at different relative compositions. In particular, a quantitative characterisation is obtained of the internal distributions (profiles) of lateral pressure and electrical potential. These two properties, very difficult to measure experimentally, are thought to underpin many key membrane phenomena, including nonspecific lipid-mediated mechanisms of protein regulation. The molecular origin of the distributions, and their dependence on changes in the DOPC : DOPE ratio, are explained through an analysis of separate contributions from individual interaction types and molecular groups.

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More information

Published date: June 2012
Additional Information: This article is part of themed collection: Lipids & Membrane Biophysics
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 352703
URI: http://eprints.soton.ac.uk/id/eprint/352703
ISSN: 0301-7249
PURE UUID: 8171cd84-4980-4024-8ac0-157eb3c38895
ORCID for Jonathan W. Essex: ORCID iD orcid.org/0000-0003-2639-2746

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Date deposited: 20 May 2013 12:15
Last modified: 15 Mar 2024 02:46

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Author: Mario Orsi

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