The energy landscape of negatively charged BSA adsorbed on a negatively charged silica surface

Tokarczyk, Karolina and Kubiak-Ossowska, Karina and Jachimska, Barbara and Mulheran, Paul A. (2018) The energy landscape of negatively charged BSA adsorbed on a negatively charged silica surface. Journal of Physical Chemistry B, 122 (14). pp. 3744-3753. ISSN 1520-6106 (https://doi.org/10.1021/acs.jpcb.7b12484)

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Abstract

We study the energy landscape of the negatively charged protein BSA adsorbed on a negatively charged silica surface at pH7. We use fully atomistic molecular dynamics (MD) and steered MD (SMD) to probe the energy of adsorption, and the pathway for the surface diffusion of the protein and its associated activation energy. We find an adsorption energy ~ 1.2 eV, which implies that adsorption is irreversible even on an experimental timescales of hours. In contrast, the activation energy for surface diffusion is ~ 0.4 eV, so that it is observable on the MD simulation timescale of 100 ns. This analysis paves the way for a more detailed understanding of how a protein layer forms on biomaterial surfaces, even when the protein and surface share the same electrical polarity.

ORCID iDs

Tokarczyk, Karolina, Kubiak-Ossowska, Karina, Jachimska, Barbara and Mulheran, Paul A. ORCID logoORCID: https://orcid.org/0000-0002-9469-8010;
  • Item type:Article
    ID code:63538
    Dates:
    Date
    Event
    12 April 2018
    Published
    14 March 2018
    Published Online
    14 March 2018
    Accepted
    Notes:This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jpcb.7b12484
    Subjects:Science > Chemistry
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:26 Mar 2018 10:58
    Last modified:11 Nov 2024 11:57
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/63538
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