Dataset Open Access

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

Bian, Tong; Gardin, Andrea; Gemen, Julius; Houben, Lothar; Perego, Claudio; Lee, Byeongdu; Elad, Nadav; Chu, Zonglin; Pavan, M. Giovanni; Klajn, Rafal

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.

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