Computational Design of Multi-component Bio-Inspired Bilayer Membranes

Koufos Evan; Muralidharan Bharatram; Dutt Meenakshi; Koufos Evan; Muralidharan Bharatram; Dutt Meenakshi

doi:10.3934/matersci.2014.2.103

AIMS Materials Science

2014, Volume 1, Issue 2: 103-120. doi: 10.3934/matersci.2014.2.103

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Computational Design of Multi-component Bio-Inspired Bilayer Membranes

1.
Department of Chemical Engineering, Lehigh University, Bethlehem, PA 18015;
2.
Department of Chemical Engineering, Rutgers, Piscataway, NJ 08854

Received: 24 February 2014 Accepted: 27 March 2014 Published: 09 April 2014

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.
- lipid bilayer membranes,
- coarse-grained models,
- DPPC,
- DMPC,
- cholesterol,
- interfacial properties,
- dissipative particle dynamics
Citation: Koufos Evan, Muralidharan Bharatram, Dutt Meenakshi. Computational Design of Multi-component Bio-Inspired Bilayer Membranes[J]. AIMS Materials Science, 2014, 1(2): 103-120. doi: 10.3934/matersci.2014.2.103

Related Papers:

Abstract

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.

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