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Interactions of Fullerene (C60) and its Hydroxyl Derivatives with Lipid Bilayer: A Coarse-Grained Molecular Dynamics Simulation

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Abstract

Coarse-grained molecular dynamic simulations were employed to study the interactions of fullerene (C60) and its hydroxyl derivatives (C60(OH)n, n = 4, 5, 6, 8, 12, and 16) with a lipid bilayer composed of dipalmitoylphosphatidylcholine molecules. It was found that the C60 moves towards the center of the bilayer and laid between central and peripheral regions of the bilayer. The potential mean force was calculated to estimate free energy profile when pulling the fullerene from its initial position to the center of the bilayer using an umbrella sampling method. Results showed that the hydrophobic region of the membrane acts as a barrier to transport a nonpolar C60 molecule through the bilayer. This makes a deep minimum in the free energy profile between the center and head regions of membrane. Various numbers of polar functional groups (–OH) were then used to make derivatives of fullerene and change the hydrophilic of the molecule. It was found that optimal number of hydroxyl groups to facilitate the transportation of C60(OH)n through the bilayer is 4.

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Authors and Affiliations

  1. Department of Bioengineering, University of Pittsburgh, Pittsburgh, PA, USA

    Dariush Mohammadyani

  2. Department of Chemical Engineering, Amirkabir University of Technology, Tehran, Iran

    Hamid Modarress

  3. Department of Mechanical Engineering and Material Science, University of Pittsburgh, Pittsburgh, PA, USA

    Alber C. To

  4. Department of Medical Nanotechnology, School of Advanced Technologies in Medicine, Tehran University of Medical Sciences, Tehran, Iran

    Amir Amani

  5. Medical Biomaterials Research Center, Tehran University of Medical Sciences, Tehran, Iran

    Amir Amani

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  1. Dariush Mohammadyani
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  2. Hamid Modarress
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  3. Alber C. To
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  4. Amir Amani
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Correspondence to Dariush Mohammadyani or Amir Amani.

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Mohammadyani, D., Modarress, H., To, A.C. et al. Interactions of Fullerene (C60) and its Hydroxyl Derivatives with Lipid Bilayer: A Coarse-Grained Molecular Dynamics Simulation. Braz J Phys 44, 1–7 (2014). https://doi.org/10.1007/s13538-013-0172-8

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  • DOI: https://doi.org/10.1007/s13538-013-0172-8

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