ArticleThe journal of physical chemistry. B2012
Molecular dynamics simulation of lysozyme adsorption/desorption on hydrophobic surfaces.
Article in The journal of physical chemistry. B, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Methods for the establishment of enzymatic mechanisms - from QM to ML.Chemical science · 2026Review
- The Effects of pH on Orientations of Adsorbed Lysozyme on Negatively Charged Surfaces.The journal of physical chemistry. B · 2026Article
- Hydration behaviors of nonfouling zwitterionic materials.Chemical science · 2023Article
- Physicochemical properties of soybean β-conglycinin-based films affected by linoleic acid.Food chemistry: X · 2023Article
- Determination of protein conformation and orientation at buried solid/liquid interfaces.Chemical science · 2023Article
- Artificial Photosynthesis: Is Computation Ready for the Challenge Ahead?Nanomaterials (Basel, Switzerland) · 2021Review
- Article
- Analysis of killing of growing cells and dormant and germinated spores of Bacillus species by black silicon nanopillars.Scientific reports · 2017Article
- Albumin (BSA) adsorption onto graphite stepped surfaces.The Journal of chemical physics · 2017Article
- Lysozyme orientation and conformation on MoSBiointerphases · 2017Article
- Protein-Ligand Interaction Detection with a Novel Method of Transient Induced Molecular Electronic Spectroscopy (TIMES): Experimental and Theoretical Studies.ACS central science · 2016Article
- ProtPOS: a python package for the prediction of protein preferred orientation on a surface.Bioinformatics (Oxford, England) · 2016Article
- A bottom-up approach to understanding protein layer formation at solid-liquid interfaces.Advances in colloid and interface science · 2014Review
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Authors and funding
3 authors.
Funding
Abstract
In this work, we present a series of fully atomistic molecular dynamics (MD) simulations to study lysozyme's orientation-dependent adsorption on polyethylene (PE) surface in explicit water. The simulations show that depending on the orientation of the initial approach to the surface the protein may adsorb or bounce from the surface. The protein may completely leave the surface or reorient and approach the surface resulting in adsorption. The success of the trajectory to adsorb on the surface is the result of different competing interactions, including protein-surface interactions and the hydration of the protein and the hydrophobic PE surface. The difference in the hydration of various protein sites affects the protein's orientation-dependent behavior. Side-on orientation is most likely to result in adsorption as the protein-surface exhibits the strongest attraction. However, adsorption can also happen when lysozyme's longest axis is tilted on the surface if the protein-surface interaction is large enough to overcome the energy barrier that results from dehydrating both the protein and the surface. Our study demonstrates the significant role of dehydration process on hydrophobic surface during protein adsorption.
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