Computational Design of Multi-component Bio-Inspired Bilayer Membranes
Our investigation is motivated by the need to design bilayer membranes with tunable interfacial and mechanical properties for use in a range of applications, such as targeted drug delivery, sensing and imaging. We draw inspiration from biological cell membranes and focus on their principal constitue...
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| Format: | Article |
| Language: | English |
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AIMS Press
2014-04-01
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| Series: | AIMS Materials Science |
| Subjects: | |
| Online Access: | http://www.aimspress.com/Materials/article/175/fulltext.html |
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| author | Evan Koufos Bharatram Muralidharan Meenakshi Dutt |
| author_facet | Evan Koufos Bharatram Muralidharan Meenakshi Dutt |
| author_sort | Evan Koufos |
| collection | DOAJ |
| description | Our investigation is motivated by the need to design bilayer membranes with tunable interfacial and mechanical properties for use in a range of applications, such as targeted drug delivery, sensing and imaging. We draw inspiration from biological cell membranes and focus on their principal constituents. In this paper, we present our results on the role of molecular architecture on the interfacial, structural and dynamical properties of bio-inspired membranes. We focus on four lipid architectures with variations in the head group shape and the hydrocarbon tail length. Each lipid species is composed of a hydrophilic head group and two hydrophobic tails. In addition, we study a model of the Cholesterol molecule to understand the interfacial properties of a bilayer membrane composed of rigid, single-tail molecular species. We demonstrate the properties of the bilayer membranes to be determined by the molecular architecture and rigidity of the constituent species. Finally, we demonstrate the formation of a stable mixed bilayer membrane composed of Cholesterol and one of the phospholipid species. Our approach can be adopted to design multi-component bilayer membranes with tunable interfacial and mechanical properties. We use a Molecular Dynamics-based mesoscopic simulation technique called Dissipative Particle Dynamics that resolves the molecular details of the components through soft-sphere coarse-grained models and reproduces the hydrodynamic behavior of the system over extended time scales. |
| first_indexed | 2024-12-23T11:20:49Z |
| format | Article |
| id | doaj.art-924dafcabeff4ce1b3a811739d6d4366 |
| institution | Directory Open Access Journal |
| issn | 2372-0484 |
| language | English |
| last_indexed | 2024-12-23T11:20:49Z |
| publishDate | 2014-04-01 |
| publisher | AIMS Press |
| record_format | Article |
| series | AIMS Materials Science |
| spelling | doaj.art-924dafcabeff4ce1b3a811739d6d43662022-12-21T17:49:05ZengAIMS PressAIMS Materials Science2372-04842014-04-011210312010.3934/matersci.2014.2.10320140202Computational Design of Multi-component Bio-Inspired Bilayer MembranesEvan Koufos0Bharatram Muralidharan1Meenakshi Dutt2Department of Chemical Engineering, Lehigh University, Bethlehem, PA 18015Department of Chemical Engineering, Rutgers, Piscataway, NJ 0885Department of Chemical Engineering, Rutgers, Piscataway, NJ 0885Our investigation is motivated by the need to design bilayer membranes with tunable interfacial and mechanical properties for use in a range of applications, such as targeted drug delivery, sensing and imaging. We draw inspiration from biological cell membranes and focus on their principal constituents. In this paper, we present our results on the role of molecular architecture on the interfacial, structural and dynamical properties of bio-inspired membranes. We focus on four lipid architectures with variations in the head group shape and the hydrocarbon tail length. Each lipid species is composed of a hydrophilic head group and two hydrophobic tails. In addition, we study a model of the Cholesterol molecule to understand the interfacial properties of a bilayer membrane composed of rigid, single-tail molecular species. We demonstrate the properties of the bilayer membranes to be determined by the molecular architecture and rigidity of the constituent species. Finally, we demonstrate the formation of a stable mixed bilayer membrane composed of Cholesterol and one of the phospholipid species. Our approach can be adopted to design multi-component bilayer membranes with tunable interfacial and mechanical properties. We use a Molecular Dynamics-based mesoscopic simulation technique called Dissipative Particle Dynamics that resolves the molecular details of the components through soft-sphere coarse-grained models and reproduces the hydrodynamic behavior of the system over extended time scales.http://www.aimspress.com/Materials/article/175/fulltext.htmllipid bilayer membranescoarse-grained modelsDPPCDMPCcholesterolinterfacial propertiesdissipative particle dynamics |
| spellingShingle | Evan Koufos Bharatram Muralidharan Meenakshi Dutt Computational Design of Multi-component Bio-Inspired Bilayer Membranes AIMS Materials Science lipid bilayer membranes coarse-grained models DPPC DMPC cholesterol interfacial properties dissipative particle dynamics |
| title | Computational Design of Multi-component Bio-Inspired Bilayer Membranes |
| title_full | Computational Design of Multi-component Bio-Inspired Bilayer Membranes |
| title_fullStr | Computational Design of Multi-component Bio-Inspired Bilayer Membranes |
| title_full_unstemmed | Computational Design of Multi-component Bio-Inspired Bilayer Membranes |
| title_short | Computational Design of Multi-component Bio-Inspired Bilayer Membranes |
| title_sort | computational design of multi component bio inspired bilayer membranes |
| topic | lipid bilayer membranes coarse-grained models DPPC DMPC cholesterol interfacial properties dissipative particle dynamics |
| url | http://www.aimspress.com/Materials/article/175/fulltext.html |
| work_keys_str_mv | AT evankoufos computationaldesignofmulticomponentbioinspiredbilayermembranes AT bharatrammuralidharan computationaldesignofmulticomponentbioinspiredbilayermembranes AT meenakshidutt computationaldesignofmulticomponentbioinspiredbilayermembranes |