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
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
15 November 2001
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), .
(doi:10.1002/jcc.1118).
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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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
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Date deposited: 13 Feb 2006
Last modified: 16 Mar 2024 02:45
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Author:
L. Whitehead
Author:
C. M. Edge
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