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 "Electrostatic co-assembly of nanoparticles with oppositely charged small molecules into static and dynamic superstructures", published on Nature Chemistry (DOI: 10.1038/s41557-021-00752-9). The files in the folders are organized as follow: AA_models/ : contains all the files needed to run the Atomistic simulations discussed in the paper (including the topologies and starting configurations). CG_models/ : contains all the files needed to run the Coarse Grained simulations discussed in the paper (including the topologies and starting configurations). citrate_analysis/ : 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.