Lysozyme adsorption on polyethylene surfaces: Why are long simulations needed?

Tao Wei, Marcelo Carignano, Igal Szleifer

Research output: Contribution to journalArticle

76 Citations (Scopus)

Abstract

The adsorption of lysozyme onto a polyethylene (PE) surface in an aqueous environment was investigated via molecular dynamics (MD) simulation. The adsorption can be divided into three processes: diffusion to the surface, dehydration induced by hydrophobic surface-protein interactions, and denaturation. The dehydration process is very long, around 70 ns. Structural deformations start soon after the protein reaches the surface and continue during the whole trajectory. The hydrophobic residues are slowly driven toward the surface, inducing changes in the protein's secondary structure. The protein's secondary structural components near the surface are more disturbed than those farther away from the surface. The lysozyme is adsorbed with its long axis parallel to the surface and displays an anisotropic mobility on the surface that is probably due to the intrinsic structure of the PE surface. Our study demonstrates the need for long-time atomistic simulation in order to gain a complete understanding of the adsorption process.

Original languageEnglish
Pages (from-to)12074-12081
Number of pages8
JournalLangmuir
Volume27
Issue number19
DOIs
Publication statusPublished - 4 Oct 2011
Externally publishedYes

Fingerprint

lysozyme
Polyethylene
Muramidase
Adsorption
Polyethylenes
polyethylenes
Enzymes
Dehydration
adsorption
Membrane Proteins
Secondary Protein Structure
Protein Denaturation
simulation
Molecular Dynamics Simulation
proteins
Proteins
dehydration
Denaturation
biopolymer denaturation
Molecular dynamics

ASJC Scopus subject areas

  • Electrochemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Materials Science(all)
  • Spectroscopy

Cite this

Lysozyme adsorption on polyethylene surfaces : Why are long simulations needed? / Wei, Tao; Carignano, Marcelo; Szleifer, Igal.

In: Langmuir, Vol. 27, No. 19, 04.10.2011, p. 12074-12081.

Research output: Contribution to journalArticle

Wei, Tao ; Carignano, Marcelo ; Szleifer, Igal. / Lysozyme adsorption on polyethylene surfaces : Why are long simulations needed?. In: Langmuir. 2011 ; Vol. 27, No. 19. pp. 12074-12081.
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