Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. CNR, Inst Chem Organometall Cpds, ICCOM, I-56124 Pisa, Italy..
CNR, Inst Chem & Phys Proc, IPCF, I-56124 Pisa, Italy..
CNR, Inst Chem & Phys Proc, IPCF, I-56124 Pisa, Italy..
CNR, Inst Chem & Phys Proc, IPCF, I-56124 Pisa, Italy..
Show others and affiliations
2018 (English)In: Nano Reseach, ISSN 1998-0124, E-ISSN 1998-0000, Vol. 11, no 4, p. 1757-1767Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
TSINGHUA UNIV PRESS , 2018. Vol. 11, no 4, p. 1757-1767
Keywords [en]
nanoparticle, ReaxFF, functionalization, cross-linking, biocompatibility
National Category
Biological Sciences
Identifiers
URN: urn:nbn:se:kth:diva-225701DOI: 10.1007/s12274-017-1704-2ISI: 000427907700001Scopus ID: 2-s2.0-85023205769OAI: oai:DiVA.org:kth-225701DiVA, id: diva2:1196814
Note

QC 20180411

Available from: 2018-04-11 Created: 2018-04-11 Last updated: 2018-04-11Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Monti, SusannaÅgren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
Nano Reseach
Biological Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 20 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf