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

<p>Positively&nbsp;charged monolayer-protected gold nanoparticles (AuNPs) structure&nbsp;and topology files for GROMACS&nbsp;used in DOI:&nbsp;10.1021/jp301094m. &nbsp;The final structure of&nbsp;the simulation&nbsp;reported in&nbsp;DOI: 10.1021/jp301094m&nbsp;for the neutral case is&nbsp;provided.</p> <p>The&nbsp;gold nanoparticle contain a core of 144&nbsp;Au&nbsp;atoms and&nbsp;60&nbsp;functionalized alkanethiol side groups (undecanyl chain, R = C11H22), each possessing a positively charged amonium&nbsp;terminal group.</p> <p>When using this structure do not forget to cite&nbsp;DOI:&nbsp;10.1021/jp301094m.&nbsp;</p> <p>NOTE1: Different versions for the topology files are provided of both&nbsp;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:&nbsp;AU144SRNH360_v3.itp.</p> <p>NOTE2: The original simulations used GROMACS&nbsp;4.0.5. The files should work, however, as well up to GROMACS&nbsp;4.6.7.</p>