Influence of Bilayer Size and Number in Multi-Bilayer DOPC Simulations at Full and Low Hydration
Biophysical studies of model cell membranes at full and low hydration are usually carried out using scattering measurements on multi-bilayer systems. Molecular simulations of lipid bilayers aimed at reproducing those experimental conditions are usually conducted using single bilayers with different...
| Main Authors: | , , , |
|---|---|
| Format: | Journal Article |
| Published: |
American Chemical Society
2019
|
| Online Access: | http://purl.org/au-research/grants/arc/LP140100993 http://hdl.handle.net/20.500.11937/74284 |
| _version_ | 1848763231077662720 |
|---|---|
| author | Stachura, S. Malajczuk, C. Kuprusevicius, E. Mancera, Ricardo |
| author_facet | Stachura, S. Malajczuk, C. Kuprusevicius, E. Mancera, Ricardo |
| author_sort | Stachura, S. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Biophysical studies of model cell membranes at full and low hydration are usually carried out using scattering measurements on multi-bilayer systems. Molecular simulations of lipid bilayers aimed at reproducing those experimental conditions are usually conducted using single bilayers with different amounts of water. These simulation conditions may lead to artifacts arising from size effects and self-interactions because of periodic boundary conditions. We have tested the influence of the size and number of bilayers on membrane properties using the Lipid14 force field for lipids in molecular dynamics simulations of 1,2-dioleoyl-sn-glycero-3-phosphocholine bilayers at full hydration (44 water molecules per lipid), low hydration (18 water molecules per lipid), and dehydration (9 water molecules per lipid). A number of additional simulations were conducted with the Slipids force field for comparison. We have found that the average area per lipid (APL), thickness, mass density profiles, and acyl tail order parameters are insensitive to the size and the number of bilayers for all hydration states. The Lipid14 force field can also successfully reproduce the experimentally observed decrease in APL and corresponding increase in bilayer thickness upon dehydration, reflecting the increase in ordering as the system becomes more gel-like. Additionally, decreasing hydration levels were associated with a trend away from normal lateral diffusion and toward more subdiffusive regimes across both force fields. In summary, at least for the Lipid14 force field, the use of a single bilayer with 128 phospholipid molecules provides an adequate representation of multi-bilayer systems at varying levels of hydration. |
| first_indexed | 2025-11-14T11:00:10Z |
| format | Journal Article |
| id | curtin-20.500.11937-74284 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T11:00:10Z |
| publishDate | 2019 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-742842023-01-25T07:11:53Z Influence of Bilayer Size and Number in Multi-Bilayer DOPC Simulations at Full and Low Hydration Stachura, S. Malajczuk, C. Kuprusevicius, E. Mancera, Ricardo Biophysical studies of model cell membranes at full and low hydration are usually carried out using scattering measurements on multi-bilayer systems. Molecular simulations of lipid bilayers aimed at reproducing those experimental conditions are usually conducted using single bilayers with different amounts of water. These simulation conditions may lead to artifacts arising from size effects and self-interactions because of periodic boundary conditions. We have tested the influence of the size and number of bilayers on membrane properties using the Lipid14 force field for lipids in molecular dynamics simulations of 1,2-dioleoyl-sn-glycero-3-phosphocholine bilayers at full hydration (44 water molecules per lipid), low hydration (18 water molecules per lipid), and dehydration (9 water molecules per lipid). A number of additional simulations were conducted with the Slipids force field for comparison. We have found that the average area per lipid (APL), thickness, mass density profiles, and acyl tail order parameters are insensitive to the size and the number of bilayers for all hydration states. The Lipid14 force field can also successfully reproduce the experimentally observed decrease in APL and corresponding increase in bilayer thickness upon dehydration, reflecting the increase in ordering as the system becomes more gel-like. Additionally, decreasing hydration levels were associated with a trend away from normal lateral diffusion and toward more subdiffusive regimes across both force fields. In summary, at least for the Lipid14 force field, the use of a single bilayer with 128 phospholipid molecules provides an adequate representation of multi-bilayer systems at varying levels of hydration. 2019 Journal Article http://hdl.handle.net/20.500.11937/74284 10.1021/acs.langmuir.8b03212 http://purl.org/au-research/grants/arc/LP140100993 http://purl.org/au-research/grants/arc/LP160101496 American Chemical Society restricted |
| spellingShingle | Stachura, S. Malajczuk, C. Kuprusevicius, E. Mancera, Ricardo Influence of Bilayer Size and Number in Multi-Bilayer DOPC Simulations at Full and Low Hydration |
| title | Influence of Bilayer Size and Number in Multi-Bilayer DOPC Simulations at Full and Low Hydration |
| title_full | Influence of Bilayer Size and Number in Multi-Bilayer DOPC Simulations at Full and Low Hydration |
| title_fullStr | Influence of Bilayer Size and Number in Multi-Bilayer DOPC Simulations at Full and Low Hydration |
| title_full_unstemmed | Influence of Bilayer Size and Number in Multi-Bilayer DOPC Simulations at Full and Low Hydration |
| title_short | Influence of Bilayer Size and Number in Multi-Bilayer DOPC Simulations at Full and Low Hydration |
| title_sort | influence of bilayer size and number in multi-bilayer dopc simulations at full and low hydration |
| url | http://purl.org/au-research/grants/arc/LP140100993 http://purl.org/au-research/grants/arc/LP140100993 http://hdl.handle.net/20.500.11937/74284 |