A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Exploring Strategies for Labeling Viruses with Gold Nanoclusters through Non-equilibrium Molecular Dynamics Simulations (2017)
Pohjolainen, E., Malola, S., Groenhof, G., & Häkkinen, H. (2017). Exploring Strategies for Labeling Viruses with Gold Nanoclusters through Non-equilibrium Molecular Dynamics Simulations. Bioconjugate Chemistry, 28(9), 2327-2339. https://doi.org/10.1021/acs.bioconjchem.7b00367
JYU-tekijät tai -toimittajat
Julkaisun tiedot
Julkaisun kaikki tekijät tai toimittajat: Pohjolainen, Emmi; Malola, Sami; Groenhof, Gerrit; Häkkinen, Hannu
Lehti tai sarja: Bioconjugate Chemistry
ISSN: 1043-1802
eISSN: 1520-4812
Julkaisuvuosi: 2017
Volyymi: 28
Lehden numero: 9
Artikkelin sivunumerot: 2327-2339
Kustantaja: American Chemical Society
Julkaisumaa: Yhdysvallat (USA)
Julkaisun kieli: englanti
DOI: https://doi.org/10.1021/acs.bioconjchem.7b00367
Julkaisun avoin saatavuus: Ei avoin
Julkaisukanavan avoin saatavuus:
Tiivistelmä
Biocompatible gold nanoclusters can be utilized as contrast agents in virus imaging. The labeling of viruses can be achieved noncovalently but site-specifically by linking the cluster to the hydrophobic pocket of a virus via a lipid-like pocket factor. We have estimated the binding affinities of three different pocket factors of echovirus 1 (EV1) in molecular dynamics simulations combined with non-equilibrium free-energy calculations. We have also studied the effects on binding affinities with a pocket factor linked to the Au102pMBA44 nanocluster in different protonation states. Although the absolute binding affinities are over-estimated for all the systems, the trend is in agreement with recent experiments.3 Our results suggest that the natural pocket factor (palmitic acid) can be replaced by molecules pleconaril (drug) and its derivative Kirtan1 that have higher estimated binding affinities. Our results also suggest that including the gold nanocluster does not decrease the affinity of the pocket factor to the virus, but the affinity is sensitive to the protonation state of the nanocluster, i.e., to pH conditions. The methodology introduced in this work helps in the design of optimal strategies for gold-virus bioconjugation for virus detection and manipulation.
Vapaat asiasanat: labeling viruses; gold nanoclusters; non-equilibrium molecular dynamics
Liittyvät organisaatiot
Hankkeet, joissa julkaisu on tehty
- Valokemian säätäminen: viritys dynamiikan kontrollinti molekylaari koneissa, Taming photochemistry: controlling excited state dynamics in molecular devices
- Groenhof, Gerrit
- Suomen Akatemia
- Metalli-molekyyli-rajapintojen nanorakenteet (NaMeMoInt)
- Häkkinen, Hannu
- Suomen Akatemia
- Metalli-molekyyli-rajapintojen nanorakenteet (NaMeMolnt)
- Häkkinen, Hannu
- Suomen Akatemia
OKM-raportointi: Kyllä
VIRTA-lähetysvuosi: 2017
JUFO-taso: 1