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Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model

Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model
Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model
The development of a coarse-grained reduced-representation model of the hydrocarbon region of a biological membrane is reported. The potential is based on the popular Gay-Berne model of liquid crystals, and involves the linking of individual Gay-Berne ellipsoids by harmonic springs to form each hydrocarbon chain. Diffusion coefficients and order parameters have been calculated by molecular dynamics computer simulations for a range of parameter sets. The results clearly demonstrate the presence of a phase transition from an ordered low-temperature solid phase reminiscent of the L-alpha phase of phospholipids, to a high-temperature disordered phase reminiscent of the L-alpha phase. Order parameters calculated for each layer of the model are consistent with the experimental segmental order parameters reported for dipalmitoyl phosphatidylcholine. The application of this model to the study of small molecule diffusion within the membrane core is proposed.
gay-berne, lipid model, lipid phases, diffusion, order parameters lipid bilayer-membranes, computer-simulation, phospholipid-bilayers, anisotropic systems, neutron-diffraction, solute diffusion, liquid-crystal, temperature, dependence, phase
1096-987X
1622-1633
Whitehead, L.
deca3be4-4c58-4880-bb50-16610e123ffc
Edge, C. M.
5e740a9d-f4f9-409e-bcdf-230fe16764da
Essex, J. W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Whitehead, L.
deca3be4-4c58-4880-bb50-16610e123ffc
Edge, C. M.
5e740a9d-f4f9-409e-bcdf-230fe16764da
Essex, J. W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5

Whitehead, L., Edge, C. M. and Essex, J. W. (2001) Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model. Journal of Computational Chemistry, 22 (14), 1622-1633. (doi:10.1002/jcc.1118).

Record type: Article

Abstract

The development of a coarse-grained reduced-representation model of the hydrocarbon region of a biological membrane is reported. The potential is based on the popular Gay-Berne model of liquid crystals, and involves the linking of individual Gay-Berne ellipsoids by harmonic springs to form each hydrocarbon chain. Diffusion coefficients and order parameters have been calculated by molecular dynamics computer simulations for a range of parameter sets. The results clearly demonstrate the presence of a phase transition from an ordered low-temperature solid phase reminiscent of the L-alpha phase of phospholipids, to a high-temperature disordered phase reminiscent of the L-alpha phase. Order parameters calculated for each layer of the model are consistent with the experimental segmental order parameters reported for dipalmitoyl phosphatidylcholine. The application of this model to the study of small molecule diffusion within the membrane core is proposed.

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More information

Published date: 15 November 2001
Keywords: gay-berne, lipid model, lipid phases, diffusion, order parameters lipid bilayer-membranes, computer-simulation, phospholipid-bilayers, anisotropic systems, neutron-diffraction, solute diffusion, liquid-crystal, temperature, dependence, phase

Identifiers

Local EPrints ID: 19635
URI: http://eprints.soton.ac.uk/id/eprint/19635
ISSN: 1096-987X
PURE UUID: d027b365-fa80-4cab-8df0-0d763b595046
ORCID for J. W. Essex: ORCID iD orcid.org/0000-0003-2639-2746

Catalogue record

Date deposited: 13 Feb 2006
Last modified: 26 Nov 2019 02:02

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