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Published September 2, 2021 | Version v1
Dataset Open

Research Data Supporting "Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects"

  • 1. Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland, Polo Universitario Lugano, Campus Est, Via la Santa 1, 6962 Lugano-Viganello, Switzerland; Department of Physics, Universit degli studi di Genova, Via Dodecaneso 33, 16100 Genova, Italy
  • 2. Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy
  • 3. Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland, Polo Universitario Lugano, Campus Est, Via la Santa 1, 6962 Lugano-Viganello, Switzerland
  • 4. Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland, Polo Universitario Lugano, Campus Est, Via la Santa 1, 6962 Lugano-Viganello, Switzerland; Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy

Description

This repository contains the set of data shown in the paper "Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects", published on ACS Nano (DOI: 10.1021/acsnano.1c01398).

The data stored in this section is organized as follow:

supervisedClustering/ : folder containing scripts for carrying out the supervised analysis as discussed in the main paper. Subfolders are divided in kmeans/ and spectral/ contain the different analysis as explained in the paper.

unbiasMD/ : folder containing the Gromacs input files for reproducing the unbias MD trajectories of the 3 types of fiber, as explained in the paper.

biasMD/ : folder containing the PLUMED input files for reproducing enhanced sampling dynamics as discussed in the paper.

unsupervisedClustering/ : folder containing the directions and the original files to reproduce the unsupervised clustering results.

Files

Files (160.3 MB)

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md5:2b565eed92eebbb64f3b82e5773516fe
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Additional details

Funding

Molecular Control of Bioinspired Supramolecular Polymers with Fuel-Regulated Dynamic Behavior IZLIZ2_183336
Swiss National Science Foundation
DYNAPOL – Modeling approaches toward bioinspired dynamic materials 818776
European Commission