The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics
The use of coarse-grained molecular dynamics (CG-MD) technique is a promising tool to explore the time and length scales of real physical system beyond what is feasible with atomistic molecular dynamics (MD). Here, structural and dynamics properties of the bilayer comprising 64 molecules of dipalmit...
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| Format: | Article |
| Language: | English |
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Engineering and Technology Publishing
2014
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| Online Access: | http://psasir.upm.edu.my/id/eprint/35680/ http://psasir.upm.edu.my/id/eprint/35680/1/The%20effect%20of%20temperature%20and%20pressure%20on%20the%20self.pdf |
| _version_ | 1848848122129678336 |
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| author | Shaari, Nurul Syahidah Karjiban, Roghayeh Abedi Basri, Mahiran |
| author_facet | Shaari, Nurul Syahidah Karjiban, Roghayeh Abedi Basri, Mahiran |
| author_sort | Shaari, Nurul Syahidah |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | The use of coarse-grained molecular dynamics (CG-MD) technique is a promising tool to explore the time and length scales of real physical system beyond what is feasible with atomistic molecular dynamics (MD). Here, structural and dynamics properties of the bilayer comprising 64 molecules of dipalmitoylphosphatidylcholine (DPPC) in water were investigated using coarse-grained molecular dynamics (CG-MD) simulation method. This was done to explore the effect of temperature and pressure on the self-assembly of DPPC. The models prepared were simulated at the temperatures of 298K and 323K under isotropic and semi-isotropic pressures. The aggregation started from the random configurations followed by forming bilayers in the period of 500 ns for all model systems. Area per lipid, thickness, and radial distribution values were different for each model while the bilayer formation pattern was the same. |
| first_indexed | 2025-11-15T09:29:28Z |
| format | Article |
| id | upm-35680 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T09:29:28Z |
| publishDate | 2014 |
| publisher | Engineering and Technology Publishing |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-356802016-01-26T02:58:27Z http://psasir.upm.edu.my/id/eprint/35680/ The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics Shaari, Nurul Syahidah Karjiban, Roghayeh Abedi Basri, Mahiran The use of coarse-grained molecular dynamics (CG-MD) technique is a promising tool to explore the time and length scales of real physical system beyond what is feasible with atomistic molecular dynamics (MD). Here, structural and dynamics properties of the bilayer comprising 64 molecules of dipalmitoylphosphatidylcholine (DPPC) in water were investigated using coarse-grained molecular dynamics (CG-MD) simulation method. This was done to explore the effect of temperature and pressure on the self-assembly of DPPC. The models prepared were simulated at the temperatures of 298K and 323K under isotropic and semi-isotropic pressures. The aggregation started from the random configurations followed by forming bilayers in the period of 500 ns for all model systems. Area per lipid, thickness, and radial distribution values were different for each model while the bilayer formation pattern was the same. Engineering and Technology Publishing 2014-06 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/35680/1/The%20effect%20of%20temperature%20and%20pressure%20on%20the%20self.pdf Shaari, Nurul Syahidah and Karjiban, Roghayeh Abedi and Basri, Mahiran (2014) The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics. Journal of Medical and Bioengineering, 3 (2). pp. 122-127. ISSN 2301-3796 http://www.jomb.org/index.php?m=content&c=index&a=show&catid=40&id=116 |
| spellingShingle | Shaari, Nurul Syahidah Karjiban, Roghayeh Abedi Basri, Mahiran The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics |
| title | The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics |
| title_full | The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics |
| title_fullStr | The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics |
| title_full_unstemmed | The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics |
| title_short | The effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics |
| title_sort | effect of temperature and pressure on the self-assembly of dipalmitoylphosphatidylcholine using coarse-grained molecular dynamics |
| url | http://psasir.upm.edu.my/id/eprint/35680/ http://psasir.upm.edu.my/id/eprint/35680/ http://psasir.upm.edu.my/id/eprint/35680/1/The%20effect%20of%20temperature%20and%20pressure%20on%20the%20self.pdf |