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

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.

SUBMITTER: Wei T

PROVIDER: S-EPMC3183366 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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

Wei Tao T Carignano Marcelo A MA Szleifer Igal I

Langmuir : the ACS journal of surfaces and colloids 20110912 19

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 ...[more]

PMID: 21846132

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Project description:Microplastics (MPs) are persistent tiny pieces of plastic material in the environment that are capable of adsorbing environmental organic pollutants from their surroundings. The interaction of MPs with organic pollutants alters their environmental behavior, i.e., their adsorption, degradation and toxicity, etc. Polyethylene (PE) is the most widely used plastic material. The environmental weathering of PE results in changes to its surface chemistry, making the polymer a much better vector for organic pollutants than virgin PE. In this study, a laboratory-accelerated weathering experiment was carried out with a virgin PE film and an oxidatively degradable PE (OXO-PE) film, i.e., PE modified by the addition of a pro-oxidant catalyst. The degradation of PE and OXO-PE was assessed through Fourier transform infra-red (FTIR) spectroscopy and their wettability was measured by contact angle (CA) measurements. Their thermal properties and morphology were studied using thermogravimetric analyses (TGA) and scanning electron microscopy (SEM), respectively. Further, the adsorption of two model organic pollutants onto weathered and virgin PE was analyzed. Triclosan (TCS) and methylparaben (MeP) were chosen as model organic pollutants for the adsorption experiment due to their frequent use in the cosmetics industry, their uncontrolled release into the environment and their toxicity. The adsorption of both model pollutants onto PE and OXO-PE MP was analyzed by using gas chromatography with a flame ionization detector (GC-FID). The adsorption of MeP onto OXO-PE was higher than onto PE MPs. However, TCS showed insignificant adsorption onto PE and OXO-PE. When both pollutants were present simultaneously, the adsorption of TCS onto both PE and OXO-PE was significantly influenced by the presence of MeP. This result demonstrates that the adsorption behavior of one pollutant can be significantly altered by the presence of another pollutant. Both the effect of weathering on the adsorption of organic pollutants as well as the interaction between organic pollutants adsorbing onto MPs is highly relevant to actual MP pollution in the environment, where MPs are exposed to weathering conditions and mixtures of organic pollutants.

Dataset Information

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

Publications

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

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