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Forced Desorption of Bovine Serum Albumin and Lysozyme from Graphite: Insights from Molecular Dynamics Simulation
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    Forced Desorption of Bovine Serum Albumin and Lysozyme from Graphite: Insights from Molecular Dynamics Simulation
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    Physics Department and Research Center OPTIMAS, University Kaiserslautern, Erwin-Schrödinger-Straße, D-67663 Kaiserslautern, Germany
    *E-mail: [email protected]. Phone: +49 (0)631 205 3022.
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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2016, 120, 32, 7889–7895
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    https://doi.org/10.1021/acs.jpcb.6b05234
    Published July 15, 2016
    Copyright © 2016 American Chemical Society

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    We use molecular dynamics (MD) simulation to study the adsorption and desorption of two widely different proteins, bovine serum albumin (BSA) and lysozyme, on a graphite surface. The adsorption is modeled using accelerated MD to allow the proteins to find optimum conformations on the surface. Our results demonstrate that the “hard protein” lysozyme retains much of its secondary structure during adsorption, whereas BSA loses it almost completely. BSA has a considerably larger adsorption energy compared to that of lysozyme, which does not scale with chain length. Desorption simulations are carried out using classical steered MD. The BSA molecule becomes fully unzipped during pull-off, whereas several helices survive this process in lysozyme. The unzipping process shows up in the force–distance curve of BSA as a series of peaks, whereas only a single or few, depending on protein orientation, force peaks occur for lysozyme. The maximum desorption force is larger for BSA than for lysozyme, but only by a factor of about 2.3.

    Copyright © 2016 American Chemical Society

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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2016, 120, 32, 7889–7895
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcb.6b05234
    Published July 15, 2016
    Copyright © 2016 American Chemical Society

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