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

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

Research output: Contribution to journalArticle

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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.
Original languageEnglish
Number of pages30
JournalJournal of Physical Chemistry B
Early online date14 Mar 2018
DOIs
Publication statusE-pub ahead of print - 14 Mar 2018

Fingerprint

Silicon Dioxide
Molecular dynamics
Surface diffusion
Silica
silicon dioxide
proteins
Proteins
Adsorption
Membrane Proteins
molecular dynamics
Activation energy
surface diffusion
adsorption
Biocompatible Materials
activation energy
energy
Biomaterials
polarity
Computer simulation
probes

Keywords

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

Cite this

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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.",
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The energy landscape of negatively charged BSA adsorbed on a negatively charged silica surface. / Tokarczyk, Karolina; Kubiak-Ossowska, Karina; Jachimska, Barbara; Mulheran, Paul A.

In: Journal of Physical Chemistry B, 14.03.2018.

Research output: Contribution to journalArticle

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AU - Kubiak-Ossowska, Karina

AU - Jachimska, Barbara

AU - Mulheran, Paul A.

N1 - 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

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N2 - 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.

AB - 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.

KW - negatively charged BSA

KW - molecular dynamics

KW - steered MD

KW - MD

KW - SMD

KW - adsorption

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