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

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