dorsal/arxiv
View SchemaA simple atomistic model for the simulation of the gel phase of lipid bilayers
| Authors | G. La Penna, S. Letardi, V. Minicozzi, S. Morante, G. C. Rossi, G. Salina |
|---|---|
| Categories | |
| ArXiv ID | physics/0104052 |
| URL | https://arxiv.org/abs/physics/0104052 |
| DOI | 10.1007/s101890170058 |
Abstract
In this paper we present the results of a large-scale numerical investigation of structural properties of a model of cell membrane, simulated as a bilayer of flexible molecules in vacuum. The study was performed by carrying out extensive Molecular Dynamics simulations, in the (NVE) micro-canonical ensemble, of two systems of different sizes (2x32 and 2x256 molecules), over a fairly large set of temperatures and densities, using parallel platforms and more standard serial computers. Depending on the dimension of the system, the dynamics was followed for physical times that go from few hundred of picoseconds for the largest system to 5--10 nanoseconds for the smallest one. We find that the bilayer remains stable even in the absence of water and neglecting Coulomb interactions in the whole range of temperatures and densities we have investigated. The extension of the region of physical parameters that we have explored has allowed us to study significant points in the phase diagram of the bilayer and to expose marked structural changes as density and temperature are varied, which are interpreted as the system passing from a crystal to a gel phase.
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"abstract": "In this paper we present the results of a large-scale numerical investigation\nof structural properties of a model of cell membrane, simulated as a bilayer of\nflexible molecules in vacuum. The study was performed by carrying out extensive\nMolecular Dynamics simulations, in the (NVE) micro-canonical ensemble, of two\nsystems of different sizes (2x32 and 2x256 molecules), over a fairly large set\nof temperatures and densities, using parallel platforms and more standard\nserial computers. Depending on the dimension of the system, the dynamics was\nfollowed for physical times that go from few hundred of picoseconds for the\nlargest system to 5--10 nanoseconds for the smallest one. We find that the\nbilayer remains stable even in the absence of water and neglecting Coulomb\ninteractions in the whole range of temperatures and densities we have\ninvestigated. The extension of the region of physical parameters that we have\nexplored has allowed us to study significant points in the phase diagram of the\nbilayer and to expose marked structural changes as density and temperature are\nvaried, which are interpreted as the system passing from a crystal to a gel\nphase.",
"arxiv_id": "physics/0104052",
"authors": [
"G. La Penna",
"S. Letardi",
"V. Minicozzi",
"S. Morante",
"G. C. Rossi",
"G. Salina"
],
"categories": [
"physics.bio-ph",
"q-bio"
],
"doi": "10.1007/s101890170058",
"title": "A simple atomistic model for the simulation of the gel phase of lipid bilayers",
"url": "https://arxiv.org/abs/physics/0104052"
},
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