Dataset Open Access

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

Lionello, Chiara; Gardin, Andrea; Cardellini, Annalisa; Bochicchio, Davide; Shivrayan, Manisha; Fernandez, Ann; Thayumanavan, S.; Pavan, Giovanni Maria

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-/).

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