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 "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:

1-MinimlisticCGModel/

in this folder there are the Gromacs and PLUMED input files for reproducing the minimalistic coarse-grained model shown in the article.

2-AAandFineCGModels/

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.

3-UnbiasedMD/

this folder includes the Gromacs input files needed to reproduce the Unbiased simulations as shown in the article.

4-MetaD/

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 (MultipleWalkerMetaD/)

5-InSilico/

in this folder all the files used to run the simulations about the exoliation experiments (Original/, Type-1/, Type-2/, Type-3/, Type-4/) are reported. Every subfolder contains all input files for the three different charged monomers (Olig1-/, Olig2-/, Olig3-/).