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.
249-272
Orsi, Mario
62904259-9a93-4d02-8ce6-d8ef53dfcbf1
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
June 2012
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, .
(doi:10.1039/C2FD20110K).
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.
This record has no associated files available for download.
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
Catalogue record
Date deposited: 20 May 2013 12:15
Last modified: 15 Mar 2024 02:46
Export record
Altmetrics
Contributors
Author:
Mario Orsi
Download statistics
Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.
View more statistics
