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Dataset . 2021
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Research Data Supporting "Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects"

Authors: de Marco, Anna L.; Bochicchio, Davide; Gardin, Andrea; Doni, Giovanni; Pavan, M. Giovanni;

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

Abstract

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.

Keywords

Supramolecular structures and assemblies, Fibers, Monomers, Defects, Polymers

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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