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Molecular Dynamics Simulation of Interaction between Functionalized Nanoparticles with Lipid Membranes: Analysis of Coarse-Grained Models

  • Mitradip Das
    Mitradip Das
    School of Chemical Sciences, National Institute of Science Education and Research, Khordha, Odisha, India, 752050
    Homi Bhabha National Institute, Training School Complex, Anushaktinagar, Mumbai, Maharashtra, India, 400094
    More by Mitradip Das
    Orcidhttp://orcid.org/0000-0002-3975-0971
  • , 
  • Udaya Dahal
    Udaya Dahal
    Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, United States
    More by Udaya Dahal
  • , 
  • Oluwaseun Mesele
    Oluwaseun Mesele
    Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, United States
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  • , 
  • Dongyue Liang
    Dongyue Liang
    Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin−Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States
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  • , and 
  • Qiang Cui*
    Qiang Cui
    Departments of Chemistry, Physics and Biomedical Engineering, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, United States
    *E-mail: [email protected]. Phone: (+1)-617-353-6189.
    More by Qiang Cui
    Orcidhttp://orcid.org/0000-0001-6214-5211
Cite this: J. Phys. Chem. B 2019, 123, 49, 10547–10561
Publication Date (Web):November 1, 2019
https://doi.org/10.1021/acs.jpcb.9b08259
Copyright © 2019 American Chemical Society
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    Abstract

    Abstract Image

    We compare atomistic and two popular coarse-grained (POL- and BMW-MARTINI) models by studying the interaction between a cationic gold nanoparticle functionalized with primary alkane amines and a lipid bilayer that consists of either zwitterionic lipids or a mixture of zwitterionic and anionic lipids. In the atomistic simulations, the nanoparticle does not exhibit any notable affinity to the zwitterionic bilayer but readily binds to the 9:1 zwitterionic:anionic bilayer, and nanoparticle adsorption leads to local segregation of anionic lipids and slowing down of their diffusion. At the coarse-grained level, the POL-MARTINI model does not lead to nanoparticle–membrane binding for either bilayer system, while the BMW-MARTINI model leads to nanoparticle binding to both bilayers; with the BMW-MARTINI model, nanoparticle binding leads to much less demixing of zwitterionic and anionic lipids and moderately higher rates of lipid diffusion. Analysis of nanoparticle properties in solution reveals notable discrepancies in the interfacial charge and water distributions at the coarse-grained level that are likely relevant to their limitations in describing binding interactions with other (bio)molecules.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcb.9b08259.10.1021/acs.jpcb.9b08259.

    • Additional atomistic and coarse-grained simulation results that test the reproducibility of the observations and mean square displacements of lipids from atomistic and coarse-grained simulations (PDF)

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