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Nano Research 2018, 11(4): 1757-1767 https://doi.org/10.1007/s12274-017-1704-2
Research Article | Issue | Published: 19 March 2018

Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations

Show Author's Information Susanna Monti1,2( ),  Giovanni Barcaro3,  Luca Sementa3,  Vincenzo Carravetta3,  Hans Ågren2,4
CNR-ICCOMInstitute of Chemistry of Organometallic CompoundsPisa56124Italy
KTH Royal Institute of TechnologySchool of BiotechnologyDivision of Theoretical Chemistry and BiologyStockholm, S-10691Sweden
CNR-IPCFInstitute of Chemical and Physical ProcessesPisa56124Italy
Institute of NanotechnologySpectroscopy and Quantum ChemistrySiberian Federal UniversitySvobodny pr. 79660041Krasnoyarsk, Russia
Keywords:
nanoparticle, biocompatibility, cross-linking, functionalization, ReaxFF
Cite this article:
Monti S, Barcaro G, Sementa L, et al. Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations. Nano Research, 2018, 11(4): 1757-1767. https://doi.org/10.1007/s12274-017-1704-2
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Abstract Full text Electronic supplementary material About this article

The self-assembling properties, stability, and dynamics of hybrid nanocarriers (gold nanoparticles (AuNPs) functionalized with cysteine-based peptides) in solution are studied through a series of classical molecular dynamics simulations based on a recently parametrized reactive force field. The results reveal, at the atomic level, all the details regarding the peptide adsorption mechanisms, nanoparticle stabilization, aggregation, and sintering. The data confirm and explain the experimental findings and disclose aspects that cannot be scrutinized by experiments. The biomolecules are both chemisorbed and physisorbed; self-interactions of the adsorbates and formation of stable networks of interconnected molecules on the AuNP surfaces limit substrate reconstructions, protect the AuNPs from the action of the solvent, and prevent direct interactions of the gold surfaces. The possibility of agglomeration of the functionalized nanoparticles, compared with the sintering of the bare supports in a water solution, is demonstrated through relatively long simulations and fast steered dynamics. The analysis of the trajectories reveals that the AuNPs were well stabilized by the peptides. This prevented particle sintering and kept the particles far apart; however, part of their chains could form interconnections (crosslinks) between neighboring gold vehicles. The excellent agreement of these results with the literature confirm the reliability of the method and its potential application to the modeling of more complex materials relevant to the biomedical sector.


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About this article

Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations

Show Author's information Susanna Monti1,2( ), Giovanni Barcaro3, Luca Sementa3, Vincenzo Carravetta3, Hans Ågren2,4
CNR-ICCOMInstitute of Chemistry of Organometallic CompoundsPisa56124Italy
KTH Royal Institute of TechnologySchool of BiotechnologyDivision of Theoretical Chemistry and BiologyStockholm, S-10691Sweden
CNR-IPCFInstitute of Chemical and Physical ProcessesPisa56124Italy
Institute of NanotechnologySpectroscopy and Quantum ChemistrySiberian Federal UniversitySvobodny pr. 79660041Krasnoyarsk, Russia

Abstract

The self-assembling properties, stability, and dynamics of hybrid nanocarriers (gold nanoparticles (AuNPs) functionalized with cysteine-based peptides) in solution are studied through a series of classical molecular dynamics simulations based on a recently parametrized reactive force field. The results reveal, at the atomic level, all the details regarding the peptide adsorption mechanisms, nanoparticle stabilization, aggregation, and sintering. The data confirm and explain the experimental findings and disclose aspects that cannot be scrutinized by experiments. The biomolecules are both chemisorbed and physisorbed; self-interactions of the adsorbates and formation of stable networks of interconnected molecules on the AuNP surfaces limit substrate reconstructions, protect the AuNPs from the action of the solvent, and prevent direct interactions of the gold surfaces. The possibility of agglomeration of the functionalized nanoparticles, compared with the sintering of the bare supports in a water solution, is demonstrated through relatively long simulations and fast steered dynamics. The analysis of the trajectories reveals that the AuNPs were well stabilized by the peptides. This prevented particle sintering and kept the particles far apart; however, part of their chains could form interconnections (crosslinks) between neighboring gold vehicles. The excellent agreement of these results with the literature confirm the reliability of the method and its potential application to the modeling of more complex materials relevant to the biomedical sector.

Keywords: nanoparticle, biocompatibility, cross-linking, functionalization, ReaxFF

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Acknowledgements

Publication history

Received: 12 April 2017
Revised: 06 June 2017
Accepted: 08 June 2017
Published: 19 March 2018
Issue date: April 2018

Copyright

© Tsinghua University Press and Springer-Verlag GmbH Germany 2017

Acknowledgements

Acknowledgements

S. M. is grateful to Adri C. T. van Duin for the stand–alone version of ReaxFF, for his support and collaboration. We acknowledge computational resources provided by the CINECA consortium (Grant ISCRA 2016 SINGOLD).

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