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A Core-Shell Approach for Systematically Coarsening Nanoparticle-Membrane Interactions: Application to Silver
Ankush Singhal1, G J Agur Sevink1
1Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands.
Nanomaterials (Basel, Switzerland)
|November 11, 2022
Summary
Engineered nanomaterials (ENMs) like silver nanoparticles (NPs) pose health risks. This study develops a core-shell model for coarse-grained simulations, improving predictions of NP-membrane interactions and toxicity relevant to human exposure.
Area of Science:
- Nanomaterial safety
- Computational toxicology
- Biophysics
Background:
- Engineered nanomaterials (ENMs), particularly silver nanoparticles (NPs), are increasingly released into the environment, raising human health concerns.
- Understanding how NPs interact with biological membranes is crucial for assessing their toxicity, but data and theoretical insights are limited.
- Current coarse-grained (CG) molecular models lack direct links to NP materials and membrane adhesion mechanisms.
Purpose of the Study:
- To investigate the relationship between common CG representations of NPs and their adhesion to model lung membranes.
- To develop and validate a new CG model for simulating NP-membrane interactions at larger scales.
- To provide insights into the mechanisms of NP adhesion and translocation across biological membranes.
Main Methods:
- Utilized coarse-grained (CG) molecular dynamics (MD) simulations.
- Interrogated the adhesion characteristics of silver NPs with a model lung membrane.
- Developed and validated a core-shell CG model for NPs using all-atom MD data as reference.
- Evaluated NP-membrane binding for 10 nm Ag NPs.
Main Results:
- The standard CG representation of silver NPs is non-transferable across different sizes.
- Two primary adhesion types were identified: membrane wrapping and NP insertion, influenced by NP hydrophobicity and lipid coatings.
- The proposed core-shell CG model successfully reproduces size-dependent NP adhesion properties and lipid responses.
- New insights were gained into the role of water in trapping NPs in defected membrane states.
Conclusions:
- A novel core-shell CG model overcomes limitations of standard representations for simulating NP-membrane adhesion.
- This approach enables more accurate and experimentally relevant simulations of NP interactions with biological membranes.
- The findings are instrumental for advancing the assessment of ENM safety and potential health risks.
