Dataset Open Access
Research Data Supporting "Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects"
de Marco, Anna L.;
Bochicchio, Davide;
Gardin, Andrea;
Doni, Giovanni;
Pavan, M. Giovanni
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.
| Name | Size | |
|---|---|---|
|
controlling_exchange_pathways.tar.xz
md5:2b565eed92eebbb64f3b82e5773516fe |
160.3 MB | Download |
| All versions | This version | |
|---|---|---|
| Views | 32 | 32 |
| Downloads | 8 | 8 |
| Data volume | 1.3 GB | 1.3 GB |
| Unique views | 28 | 28 |
| Unique downloads | 6 | 6 |
- Publication date:
- September 2, 2021
- DOI:
-
- Keyword(s):
- Supramolecular structures and assemblies, Fibers, Monomers, Defects, Polymers
- Grants:
-
European Commission:
- DYNAPOL - Modeling approaches toward bioinspired dynamic materials (818776)
- Molecular Control of Bioinspired Supramolecular Polymers with Fuel-Regulated Dynamic Behavior (IZLIZ2_183336)
- Communities:
- License (for files):
- Creative Commons Attribution 4.0 International