The Core Matters: Aggregation of Neutral Ligand-Coated Nanoparticles in Membranes.
- 1Center for Computational and Integrative Biology, Rutgers University-Camden, Camden, New Jersey08012, United States.
- 2Department of Physics, Rutgers University-Camden, Camden, New Jersey08012, United States.
Abstract
The aggregation of gold nanoparticles (AuNPs) influences their optical properties, including localized surface plasmon resonance, through plasmonic coupling between adjacent particles. For hydrophobic AuNPs embedded in lipid membranes, however, the mechanisms governing aggregation remain poorly understood. Although coarse-grained molecular dynamics simulations are well suited to study these processes, commonly used ligand-nanoparticle (NP) models neglect explicit core interactions. Here, we test whether core properties regulate NP aggregation by simulating multiple Martini NP models in a membrane environment. In contrast to the assumption that surface ligands effectively shield the core, we find that interactions with the environment remain sensitive to core parameters even at maximum ligand coverage. Furthermore, core-solvent interactions are consistent with a mechanism that directly drives nanoparticle aggregation. These results suggest that core interactions can contribute to the aggregation of functionalized nanoparticles.
Versions
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BibTeX
@article{ennis2026core,
title = {{The Core Matters: Aggregation of Neutral Ligand-Coated Nanoparticles in Membranes.}},
author = {Jahmal J Ennis and Julianne C Griepenburg and Grace Brannigan},
journal = {The journal of physical chemistry. B},
year = {2026},
month = sep,
doi = {10.1021/acs.jpcb.6c03349},
url = {https://europepmc.org/article/MED/42915323},
note = {CC BY},
}
RIS
TY - JOUR
TI - The Core Matters: Aggregation of Neutral Ligand-Coated Nanoparticles in Membranes.
AU - Jahmal J Ennis
AU - Julianne C Griepenburg
AU - Grace Brannigan
PY - 2026
DA - 2026/09/01
JO - The journal of physical chemistry. B
DO - 10.1021/acs.jpcb.6c03349
UR - https://europepmc.org/article/MED/42915323
AB - The aggregation of gold nanoparticles (AuNPs) influences their optical properties, including localized surface plasmon resonance, through plasmonic coupling between adjacent particles. For hydrophobic AuNPs embedded in lipid membranes, however, the mechanisms governing aggregation remain poorly understood. Although coarse-grained molecular dynamics simulations are well suited to study these processes, commonly used ligand-nanoparticle (NP) models neglect explicit core interactions. Here, we test whether core properties regulate NP aggregation by simulating multiple Martini NP models in a membrane environment. In contrast to the assumption that surface ligands effectively shield the core, we find that interactions with the environment remain sensitive to core parameters even at maximum ligand coverage. Furthermore, core-solvent interactions are consistent with a mechanism that directly drives nanoparticle aggregation. These results suggest that core interactions can contribute to the aggregation of functionalized nanoparticles.
SN - 1520-6106
SN - 1520-5207
ER -