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Computer Simulation of the Inclusion of Hydrophobic Nanoparticles into a Lipid Bilayer

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Abstract:

Understanding influences of nanoparticle (NP) inclusions into a lipid membrane is important in a variety of areas including biological systems and pharmacology. However, the inhomogeneous nature of lipid bilayers on a nanometer length scale complicates experimental studies of membrane inclusion. Here, we have performed coarse-grained molecular dynamics simulations aimed at the influence of the hydrophobic NPs inclusion into the lipid bilayer (dipalmitoylphosphatidylcholine or DPPC bilayer). The immersion of a nanoparticle into the hydrophobic core of the membrane has been observed in the simulation. To gain more insight in the inclusion, we have obtained free energy, entropy, enthalpy, and heat capacity profiles based on umbrella sampling calculations. These results show the inclusion process is driven by the co-action of entropy and enthalpy, which is consistent with some experimental and theoretical observations. Those results could be applied in the design of specific nanoparticles for various biomedical applications.

Keywords: HYDROPHOBIC; INCLUSION; LIPID BILAYER; MOLECULAR DYNAMICS SIMULATION; NANOPARTICLE

Document Type: Research Article

DOI: https://doi.org/10.1166/jnn.2010.2932

Publication date: 2010-11-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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