ArticleLangmuir : the ACS journal of surfaces and colloids2011
Lysozyme adsorption on polyethylene surfaces: why are long simulations needed?
Article in Langmuir : the ACS journal of surfaces and colloids, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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17 citing papers in PubMed, 131 citations in OpenAlex.
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- Enzyme immobilization studied through molecular dynamic simulations.Frontiers in bioengineering and biotechnology · 2023Review
- Molecular Dynamics Modeling Based Investigation of the Effect of Freezing Rate on Lysozyme Stability.Pharmaceutical research · 2022Article
- Tuning Structure and Dynamics of Blue Copper Azurin Junctions via Single Amino-Acid Mutations.Biomolecules · 2019Article
- Albumin (BSA) adsorption onto graphite stepped surfaces.The Journal of chemical physics · 2017Article
- Lysozyme orientation and conformation on MoSBiointerphases · 2017Article
- Application of advanced sampling and analysis methods to predict the structure of adsorbed protein on a material surface.Biointerphases · 2017Article
- Protein-Ligand Interaction Detection with a Novel Method of Transient Induced Molecular Electronic Spectroscopy (TIMES): Experimental and Theoretical Studies.ACS central science · 2016Article
- Probing immobilization mechanism of alpha-chymotrypsin onto carbon nanotube in organic media by molecular dynamics simulation.Scientific reports · 2015Article
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- Antifouling glycocalyx-mimetic peptoids.Journal of the American Chemical Society · 2013Article
- Molecular dynamics simulation of lysozyme adsorption/desorption on hydrophobic surfaces.The journal of physical chemistry. B · 2012Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
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.
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