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Coarse-grain modelling of DMPC and DOPC lipid bilayers

Coarse-grain modelling of DMPC and DOPC lipid bilayers
Coarse-grain modelling of DMPC and DOPC lipid bilayers

Our recently developed coarse-grain model for dimyristoylphosphatidylcholine (DMPC) has been improved and extended to dioleylphosphatidylcholine (DOPC), a more typical constituent of real biological membranes. Single-component DMPC and DOPC bilayers have been simulated using microsecond-long molecular dynamics. We investigated properties that are difficult or impossible to access experimentally, such as the pressure distribution, the spontaneous curvature and the diffusion pattern of individual lipid molecules.

Moreover, we studied the dipole potential, a basic physical feature of paramount biological importance that cannot be currently modelled by other coarse-grain approaches.

In fact, a complete representation of the system electrostatics and a realistic description of the water component make our method unique amongst the existing coarse-grain membrane models. The spontaneous permeation of water, a phenomenon out of reach of standard atomistic models, was also observed and quantified; this was possible thanks to the efficiency of our model, which is about two orders of magnitude less computationally expensive than atomic-level counterparts.

Results are generally in good agreement with the literature data. Further model extensions and future applications are proposed.
0953-8984
155106
Orsi, Mario
62904259-9a93-4d02-8ce6-d8ef53dfcbf1
Michel, Julien
3dfda20a-a6fa-4214-8c7d-578f550b9ad7
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Orsi, Mario
62904259-9a93-4d02-8ce6-d8ef53dfcbf1
Michel, Julien
3dfda20a-a6fa-4214-8c7d-578f550b9ad7
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5

Orsi, Mario, Michel, Julien and Essex, Jonathan W. (2010) Coarse-grain modelling of DMPC and DOPC lipid bilayers. Journal of Physics: Condensed Matter, 22 (15), 155106. (doi:10.1088/0953-8984/22/15/155106).

Record type: Article

Abstract


Our recently developed coarse-grain model for dimyristoylphosphatidylcholine (DMPC) has been improved and extended to dioleylphosphatidylcholine (DOPC), a more typical constituent of real biological membranes. Single-component DMPC and DOPC bilayers have been simulated using microsecond-long molecular dynamics. We investigated properties that are difficult or impossible to access experimentally, such as the pressure distribution, the spontaneous curvature and the diffusion pattern of individual lipid molecules.

Moreover, we studied the dipole potential, a basic physical feature of paramount biological importance that cannot be currently modelled by other coarse-grain approaches.

In fact, a complete representation of the system electrostatics and a realistic description of the water component make our method unique amongst the existing coarse-grain membrane models. The spontaneous permeation of water, a phenomenon out of reach of standard atomistic models, was also observed and quantified; this was possible thanks to the efficiency of our model, which is about two orders of magnitude less computationally expensive than atomic-level counterparts.

Results are generally in good agreement with the literature data. Further model extensions and future applications are proposed.

Full text not available from this repository.

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Published date: 9 March 2010

Identifiers

Local EPrints ID: 149039
URI: http://eprints.soton.ac.uk/id/eprint/149039
ISSN: 0953-8984
PURE UUID: 492ebd3b-a102-416f-985e-016775080ef9
ORCID for Jonathan W. Essex: ORCID iD orcid.org/0000-0003-2639-2746

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Date deposited: 29 Apr 2010 14:08
Last modified: 26 Nov 2019 02:02

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Contributors

Author: Mario Orsi
Author: Julien Michel

University divisions

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