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Dynamics and self-a...
Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution : Reactive molecular dynamics simulations
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- Monti, Susanna (författare)
- KTH,Teoretisk kemi och biologi,CNR, Inst Chem Organometall Cpds, ICCOM, I-56124 Pisa, Italy.
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- Barcaro, Giovanni (författare)
- CNR, Inst Chem & Phys Proc, IPCF, I-56124 Pisa, Italy.
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- Sementa, Luca (författare)
- CNR, Inst Chem & Phys Proc, IPCF, I-56124 Pisa, Italy.
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- Carravetta, Vincenzo (författare)
- CNR, Inst Chem & Phys Proc, IPCF, I-56124 Pisa, Italy.
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi och biologi,Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Svobodny Pr 79, Krasnoyarsk 660041, Russia.
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(creator_code:org_t)
- 2018-03-19
- 2018
- Engelska.
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Ingår i: Nano Reseach. - : TSINGHUA UNIV PRESS. - 1998-0124 .- 1998-0000. ; 11:4, s. 1757-1767
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Biologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences (hsv//eng)
Nyckelord
- nanoparticle
- ReaxFF
- functionalization
- cross-linking
- biocompatibility
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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