Journal Article10.1021/acs.langmuir.1c02001
Atomistic Molecular Dynamics Simulation Study on the Interaction between Atomically Precise Thiolate-Protected Gold Nanoclusters and Phospholipid Membranes.
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TL;DR: In this paper , the interaction of atomically precise monolayer thiolate protected gold nanoclusters (Au NCs) with the phospholipid membranes has been studied by the all-atom molecular dynamics simulations.
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Abstract: The interaction of atomically precise monolayer thiolate (SR) protected gold nanoclusters (Au NCs) with the phospholipid membranes has been studied by the all-atom molecular dynamics (AAMD) simulations. The effect of cluster size, type, and the surface charge density of protection ligand was studied. The simulation results show gold nanoclusters with different size and surface modifications have much different transmembrane behaviors. The Au25(SR)18 cluster was found to possess the best affinity to the phospholipid membranes among six atomically accurate clusters Au25(SR)18, Au36(SR)24, Au44(SR)28, Au68(SR)32, Au144(SR)60, and Au314(SR)96. Using the Au25 NC as a model, this work also found that the aggregation mode of the surface ligands and the surface charge density are the important factors affecting the interaction between the gold nanoclusters and the phospholipid membranes. Moreover, the balance of hydrophilic and hydrophobic ligands on the surface of Au NCs is beneficial to the high permeability.
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Citations
Behavior of Citrate-Capped Ultrasmall Gold Nanoparticles on a Supported Lipid Bilayer Interface at Atomic Resolution.
Rashad Kariuki,Rowan Penman,Saffron J. Bryant,Rebecca Orrell-Trigg,Nastaran Meftahi,Russell J. Crawford,Christopher F McConville,Gary Bryant,Kislon Voïtchovsky,Charlotte E. Conn,Andrew J. Christofferson,Aaron Elbourne +11 more
TL;DR: Detailed insights are provided into the molecular mechanisms governing the interaction and evolution of one of the most common synthetic nanomaterials in contact with model phospholipid membranes with mechanisms that could also have implications for cooperative membrane effects with other molecules.
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