Research Data Supporting "Electrostatic co-assembly of nanoparticles with oppositely charged small molecules into static and dynamic superstructures"

This repository contains the set of data shown in the paper "<strong>Electrostatic co-assembly of nanoparticles with oppositely charged small molecules into static and dynamic superstructures</strong>", published on <strong>Nature Chemistry </strong>(DOI: 10.1038/s41557-021-00752-9). The files in the folders are organized as follow: <strong>AA_models/ : </strong>contains all the files needed to run the Atomistic simulations discussed in the paper (including the topologies and starting configurations). <strong>CG_models/ : </strong>contains all the files needed to run the Coarse Grained simulations discussed in the paper (including the topologies and starting configurations). <strong>citrate_analysis/ : </strong>contains all the files needed to reproduce the analysis of the CV and SOAP+PCA+PAMM (including input files and python scripts). Additional details are available in the methods section and in the Supporting Information of the main paper.