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

Тип публикации: статья из журнала

Год издания: 2018

Идентификатор DOI: 10.1007/s12274-017-1704-2

Ключевые слова: nanoparticle, ReaxFF, functionalization, cross-linking, biocompatibility

Аннотация: 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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Выпуск журнала: Vol. 11, Is. 4

Номера страниц: 1757-1767

ISSN журнала: 19980124

Место издания: BEIJING



  • Monti Susanna (CNR, Inst Chem Organometall Cpds, ICCOM, I-56124 Pisa, Italy; KTH Royal Inst Technol, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden)
  • Barcaro Giovanni (CNR, Inst Chem & Phys Proc, IPCF, I-56124 Pisa, Italy)
  • Sementa Luca (CNR, Inst Chem & Phys Proc, IPCF, I-56124 Pisa, Italy)
  • Carravetta Vincenzo (CNR, Inst Chem & Phys Proc, IPCF, I-56124 Pisa, Italy)
  • Agren Hans (KTH Royal Inst Technol, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden; Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Svobodny Pr 79, Krasnoyarsk 660041, Russia)

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