Topology and structure of Au144(SRNH3+)60 from "Atomistic Simulations of Functional Au144(SR)60 Gold Nanoparticles in Aqueous Environment"

  • Elena Annukka Heikkilä (Creator)
  • Andrey A. Gurtovenko (Creator)
  • Hector Martinez-Seara (Creator)
  • Hannu Häkkinen (Creator)
  • Ilpo Vattulainen (Creator)
  • Jaakko Akola (Creator)



    Positively charged monolayer-protected gold nanoparticles (AuNPs) structure and topology files for GROMACS used in DOI: 10.1021/jp301094m. The final structure of the simulation reported in DOI: 10.1021/jp301094m for the neutral case is provided.

    The gold nanoparticle contain a core of 144 Au atoms and 60 functionalized alkanethiol side groups (undecanyl chain, R = C11H22), each possessing a positively charged amonium terminal group.
    Date made available2017
    PublisherTampere University of Technology

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