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Probing the Structure of Lysozyme–Carbon-Nanotube Hybrids with Molecular Dynamics

Authors

  • Dr. Matteo Calvaresi,

    Corresponding author
    1. Dipartimento di Chimica “G. Ciamician”, Università di Bologna, V. F. Selmi 2, 40126 Bologna (Italy), Fax: (+39) 051-2099456
    • Dipartimento di Chimica “G. Ciamician”, Università di Bologna, V. F. Selmi 2, 40126 Bologna (Italy), Fax: (+39) 051-2099456
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  • Dr. Siegfried Hoefinger,

    1. Dipartimento di Chimica “G. Ciamician”, Università di Bologna, V. F. Selmi 2, 40126 Bologna (Italy), Fax: (+39) 051-2099456
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  • Prof. Francesco Zerbetto

    Corresponding author
    1. Dipartimento di Chimica “G. Ciamician”, Università di Bologna, V. F. Selmi 2, 40126 Bologna (Italy), Fax: (+39) 051-2099456
    • Dipartimento di Chimica “G. Ciamician”, Università di Bologna, V. F. Selmi 2, 40126 Bologna (Italy), Fax: (+39) 051-2099456
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Abstract

Lysozyme has been successfully used to solvate carbon nanotubes (CNT). Extensive molecular dynamics simulations show that 1) a favorite site of adsorption exists, 2) the protein–tube interaction region is located far from the active site, 3) two protein helices act as a tweezer that grips the nanotube, 4) a localized protein re-arrangement hides the tube from the solvent, and 5) aminic and amidic moieties of lysozyme behave similarly to surfactants in the solvation of the tube.

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