A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution
The structural and dynamics properties of the bilayer comprising 128 molecules of dipalmitoylphosphatidylcholine (DPPC), dilauroylphosphatidylcholine (DLPC), dimyristoylphosphatidylcholine (DMPC), and distearoylphosphatidylcholine (DSPC) in water were investigated using a coarse-grained molecular dy...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English English |
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Hindawi Publishing Corporation
2013
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| Online Access: | http://psasir.upm.edu.my/id/eprint/30177/1/A%20coarse.pdf |
| _version_ | 1796971688481521664 |
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| author | Karjiban, Roghayeh Abedi Shaari, Nurul Syahidah Gunasakaran, Uma Villashini Basri, Mahiran |
| author_facet | Karjiban, Roghayeh Abedi Shaari, Nurul Syahidah Gunasakaran, Uma Villashini Basri, Mahiran |
| author_sort | Karjiban, Roghayeh Abedi |
| collection | UPM |
| description | The structural and dynamics properties of the bilayer comprising 128 molecules of dipalmitoylphosphatidylcholine (DPPC), dilauroylphosphatidylcholine (DLPC), dimyristoylphosphatidylcholine (DMPC), and distearoylphosphatidylcholine (DSPC) in water were investigated using a coarse-grained molecular dynamics (CG-MD) simulation technique. The model mixture system was simulated at 298 K under semi-isotropic pressure conditions. The aggregation was initiated from the random configurations followed by the formation of a bilayer over a period of 500 ns. The calculated values of the area per lipid, thickness, and lateral diffusion for the mixed model were different from when a single lipid was used. Our results confirmed that the chain length of the lipid molecules strongly affects the phospholipid bilayer's physical properties. |
| first_indexed | 2024-03-06T08:16:43Z |
| format | Article |
| id | upm.eprints-30177 |
| institution | Universiti Putra Malaysia |
| language | English English |
| last_indexed | 2024-03-06T08:16:43Z |
| publishDate | 2013 |
| publisher | Hindawi Publishing Corporation |
| record_format | dspace |
| spelling | upm.eprints-301772015-09-18T08:00:54Z http://psasir.upm.edu.my/id/eprint/30177/ A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution Karjiban, Roghayeh Abedi Shaari, Nurul Syahidah Gunasakaran, Uma Villashini Basri, Mahiran The structural and dynamics properties of the bilayer comprising 128 molecules of dipalmitoylphosphatidylcholine (DPPC), dilauroylphosphatidylcholine (DLPC), dimyristoylphosphatidylcholine (DMPC), and distearoylphosphatidylcholine (DSPC) in water were investigated using a coarse-grained molecular dynamics (CG-MD) simulation technique. The model mixture system was simulated at 298 K under semi-isotropic pressure conditions. The aggregation was initiated from the random configurations followed by the formation of a bilayer over a period of 500 ns. The calculated values of the area per lipid, thickness, and lateral diffusion for the mixed model were different from when a single lipid was used. Our results confirmed that the chain length of the lipid molecules strongly affects the phospholipid bilayer's physical properties. Hindawi Publishing Corporation 2013 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/30177/1/A%20coarse.pdf Karjiban, Roghayeh Abedi and Shaari, Nurul Syahidah and Gunasakaran, Uma Villashini and Basri, Mahiran (2013) A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution. Journal of Chemistry, 2013. art. no. 931051. pp. 1-6. ISSN 2090-9063; ESSN: 2090-9071 http://www.hindawi.com/journals/jchem/2013/931051/ 10.1155/2013/931051 English |
| spellingShingle | Karjiban, Roghayeh Abedi Shaari, Nurul Syahidah Gunasakaran, Uma Villashini Basri, Mahiran A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution |
| title | A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution |
| title_full | A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution |
| title_fullStr | A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution |
| title_full_unstemmed | A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution |
| title_short | A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution |
| title_sort | coarse grained molecular dynamics study of dlpc dmpc dppc and dspc mixtures in aqueous solution |
| url | http://psasir.upm.edu.my/id/eprint/30177/1/A%20coarse.pdf |
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