Published May 25, 2022 | Version v1
Dataset Open

research data supporting "Revealing the organization of catalytic sequence-defined oligomers via combined molecular dynamics simulations and network analysis"

Authors/Creators

  • 1. University of Mons
  • 2. Université Catholique de Louvain & Certech
  • 3. Université Catholique de Louvain

Description

This repository contains all the data generated and analyzed including the starting structures, the input files, the trajectory files, the output data from cpptraj and network analyses, and in-house scripts used to prepare the network and module files shown in the paper "Revealing the organization of catalytic sequence-defined oligomers via combined molecular dynamics simulations and network analysis" published in Journal of Chemical Information and Modeling (DOI: 10.1021/acs.jcim.2c00101). 

Notes

Funding acknowledgments: Fonds de la Recherche Scientifique (FNRS) and the Fonds Wetenschappelijk Onderzoek (FWO) under EOS project no 30650939. Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under grant no. 2.5020.11 and by the Wallonia Region.

Files

SinanKardas/TIPnetworks-test.zip

Files (25.9 MB)

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Additional details

Related works

Is cited by
Journal article: 10.1021/acs.jcim.2c00101 (DOI)