Research data supporting: "Toward Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly"

This repository contains the set of data shown in the paper "<em>Toward Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly</em>", published on <em>ACS Nano</em> (DOI: 10.1021/acsnano.1c0500). All the input data needed to run the simulations and get the results are organized in 5 different folders: <code>1-MinimlisticCGModel/</code> in this folder there are the Gromacs and PLUMED input files for reproducing the minimalistic coarse-grained model shown in the article. <code>2-AAandFineCGModels/</code> the folder contains the atomistic (<code>monomerAA/</code>) and the coarse-grained Martini "wet" (<code>monomerGCWet/</code>) input files for modelling the Original monomer with one carboxyl group. The coarse-grained Martini "dry" (<code>monomerCGDry/</code>) model is reported for the Original monomer at the three different charged states. <code>3-UnbiasedMD/</code> this folder includes the Gromacs input files needed to reproduce the Unbiased simulations as shown in the article. <code>4-MetaD/</code> this folder incorporates the Gromacs and PLUMED input files necessary to reproduce both the Infrequent CG Metadynamics simulations (<code>InfrequentMetaD/</code>) and the Multiple-walker CG Metadynamics simulations (<code>MultipleWalkerMetaD/</code>) <code>5-InSilico/</code> in this folder all the files used to run the simulations about the exoliation experiments (<code>Original/</code>, <code>Type-1/</code>, <code>Type-2/</code>, <code>Type-3/</code>, <code>Type-4/</code>) are reported. Every subfolder contains all input files for the three different charged monomers (<code>Olig1-/</code>, <code>Olig2-/</code>, <code>Olig3-/</code>).