Preparation, structure, and a coarse-grained molecular dynamics model for dodecanethiol-stabilized gold nanoparticles

Kyrychenko, Alexander; Karpushina, Galina V.; Bogatyrenko, S. I.; Kryshtal, A. P.; Дорошенко, А. О.

doi:10.1016/j.comptc.2011.09.003

Cited by 42 publications

(34 citation statements)

References 26 publications

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“…Based on their experiments, a new CG MD model of AuNPs was introduced. 9 Lin et al performed CG MD simulations to study the AuNP-induced hole formation on a negative lipid bilayer. 10 Gupta and Rai have used both unconstrained and constrained CG MD simulations to explore the translocation and the permeation mechanism of AuNPs through a model skin lipid membrane.…”

Section: Introductionmentioning

confidence: 99%

Interactions of neutral gold nanoparticles with DPPC and POPC lipid bilayers: simulation and experiment

Zolghadr

Moosavi

2019

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Interactions of neutral gold nanoparticles with DPPC and POPC lipid bilayers: simulation and experiment

Zolghadr

Moosavi

2019

RSC Adv.

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“…Numerous molecular simulation studies have been done using coarse-grain models, derived from fully atomistic simulations. [13][14][15][16][17] These model systems have been quite successful in explaining many experimental observations. [18][19][20][21][22][23][24][25][26] In a) Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. agglomeration

Patra

Singh

2013

The Journal of Chemical Physics

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In this work, we study the influence of polymer chain length (m), based on Lennard-Jones potential, and nanoparticle (NP)-polymer interaction strength (ɛnp) on aggregation and dispersion of soft repulsive spherically structured NPs in polymer melt using coarse-grain molecular dynamics simulations. A phase diagram is proposed where transitions between different structures in the NP-polymer system are shown to depend on m and ɛnp. At a very weak interaction strength ɛnp = 0.1, a transition from dispersed state to collapsed state of NPs is found with increasing m, due to the polymer's excluded volume effect. NPs are well dispersed at intermediate interaction strengths (0.5 ⩽ ɛnp ⩽ 2.0), independent of m. A transition from dispersion to agglomeration of NPs, at a moderately high NP-polymer interaction strength ɛnp = 5.0, for m = 1-30, is identified by a significant decrease in the second virial coefficient, excess entropy, and potential energy, and a sharp increase in the Kirkwood-Buff integral. We also find that NPs undergo the following transitions with increasing m at ɛnp ⩾ 5.0: string-like → branch-like → sphere-like → dispersed state.

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“…In terms of modeling, few studies have been reported on the interactions of AuNPs with model cell lipid membranes. A Kyrychenko et al 24. synthesized thiol coated colloidal AuNP of 3.75 ± 0.06 nm and based on their experiments, a new Coarse Grained (CG) model of AuNP was developed.…”

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confidence: 99%

Effect of Size and Surface Charge of Gold Nanoparticles on their Skin Permeability: A Molecular Dynamics Study

Gupta

Rai

2017

Sci Rep

180

138

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Molecular level understanding of permeation of nanoparticles through human skin establishes the basis for development of novel transdermal drug delivery systems and design and formulation of cosmetics. Recent experiments suggest that surface coated nano-sized gold nanoparticles (AuNPs) can penetrate the rat and human skin. However, the mechanisms by which these AuNPs penetrate are not well understood. In this study, we have carried out coarse grained molecular dynamics simulations to explore the permeation of dodecanethiol coated neutral hydrophobic AuNPs of different sizes (2–5 nm) and surface charges (cationic and anionic) through the model skin lipid membrane. The results indicate that the neutral hydrophobic AuNPs disrupted the bilayer and entered in it with in ~200 ns, while charged AuNPs were adsorbed on the bilayer headgroup. The permeation free energy calculation revealed that at the head group of the bilayer, a very small barrier existed for neutral hydrophobic AuNP while a free energy minimum was observed for charged AuNPs. The permeability was maximum for neutral 2 nm gold nanoparticle (AuNP) and minimum for 3 nm cationic AuNP. The obtained results are aligned with recent experimental findings. This study would be helpful in designing customized nanoparticles for cosmetic and transdermal drug delivery application.

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Preparation, structure, and a coarse-grained molecular dynamics model for dodecanethiol-stabilized gold nanoparticles

Cited by 42 publications

References 26 publications

Interactions of neutral gold nanoparticles with DPPC and POPC lipid bilayers: simulation and experiment

Interactions of neutral gold nanoparticles with DPPC and POPC lipid bilayers: simulation and experiment

Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. agglomeration

Effect of Size and Surface Charge of Gold Nanoparticles on their Skin Permeability: A Molecular Dynamics Study

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