Topology and structure of Au144(SRCOO-)60 from "Atomistic Simulations of Functional Au144(SR)60 Gold Nanoparticles in Aqueous Environment"
Authors/Creators
- 1. Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland
- 2. Institute of Macromolecular Compounds, Russian Academy of Sciences, Bolshoi Prospect 31, V.O., St. Petersburg, 199004, Russia
- 3. Departments of Physics and Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland
- 4. Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland ; University of Technology, P.O. Box 692, FI-33101 Tampere, Finland ; University of Technology, P.O. Box 692, FI-33101 Tampere, Finland ; Center for Biomembrane Physics (MEMPHYS), University of Southern Denmark, Odense, DK-5230 Denmark
- 5. Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland; Institut fü r Festkö rperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany; Departments of Physics and Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä, Finland
Description
Negatively 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 negatively charged carboxylic terminal group.
When using this structure do not forget to cite DOI: 10.1021/jp301094m.
NOTE1: Different versions for the topology files are provided of both AuNPs. All versions were used for the publication. The changes only affect the core surface and therefore had no influence in the reported properties. Still we recommentd using the latest version: AU144SRCOO60_v2.itp.
NOTE2: The original simulations used GROMACS 4.0.5. The files should work, however, as well up to GROMACS 4.6.7.
Files
README.txt
Files
(4.3 MB)
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Additional details
Related works
- Is supplement to
- 10.1021/jp301094m (DOI)