Protein diffusion and long-term adsorption states at charged solid surfaces

Karina Kubiak-Ossowska, Paul A Mulheran

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The diffusion pathways of lysozyme adsorbed to a model charged ionic surface are studied using fully atomistic steered molecular dynamics simulation. The simulations start from existing protein adsorption trajectories, where it has been found that one particular residue, Arg128 at the N,C-terminal face, plays a crucial role in anchoring the lysozyme to the surface [ Langmuir 2010 , 26 , 15954 - 15965 ]. We first investigate the desorption pathway for the protein by pulling the Arg128 side chain away from the surface in the normal direction, and its subsequent readsorption, before studying diffusion pathways by pulling the Arg128 side chain parallel to the surface. We find that the orientation of this side chain plays a decisive role in the diffusion process. Initially, it is oriented normal to the surface, aligning in the electrostatic field of the surface during the adsorption process, but after resorption it lies parallel to the surface, being unable to return to its original orientation due to geometric constraints arising from structured water layers at the surface. Diffusion from this alternative adsorption state has a lower energy barrier of ∼0.9 eV, associated with breaking hydrogen bonds along the pathway, in reasonable agreement with the barrier inferred from previous experimental observation of lysozyme surface clustering. These results show the importance of studying protein diffusion alongside adsorption to gain full insight into the formation of protein clusters and films, essential steps in the future development of functionalized surfaces.
LanguageEnglish
Pages15577–15585
Number of pages9
JournalLangmuir
Volume28
Issue number44
Early online date12 Oct 2012
DOIs
Publication statusPublished - 6 Nov 2012

Fingerprint

solid surfaces
proteins
Proteins
Adsorption
adsorption
lysozyme
Muramidase
Enzymes
pulling
Energy barriers
Molecular dynamics
Desorption
Hydrogen bonds
simulation
desorption
Electric fields
Trajectories
trajectories
hydrogen bonds
molecular dynamics

Keywords

  • adsorption states
  • solid surface
  • protein diffusion

Cite this

Kubiak-Ossowska, Karina ; Mulheran, Paul A. / Protein diffusion and long-term adsorption states at charged solid surfaces. In: Langmuir. 2012 ; Vol. 28, No. 44. pp. 15577–15585.
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Protein diffusion and long-term adsorption states at charged solid surfaces. / Kubiak-Ossowska, Karina; Mulheran, Paul A.

In: Langmuir, Vol. 28, No. 44, 06.11.2012, p. 15577–15585.

Research output: Contribution to journalArticle

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