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