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

Karolina Tokarczyk, Karina Kubiak-Ossowska, Barbara Jachimska, Paul A. Mulheran

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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.
Original languageEnglish
Pages (from-to)3744-3753
Number of pages10
JournalJournal of Physical Chemistry B
Issue number14
Early online date14 Mar 2018
Publication statusPublished - 12 Apr 2018


  • negatively charged BSA
  • molecular dynamics
  • steered MD
  • MD
  • SMD
  • adsorption
  • protein layer

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