Published June 23, 2021 | Version 1.0
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Molecular Dynamics Simulation of MC-congeners in complex with PPP1 - Replicate 3

Authors/Creators

  • 1. University of Konstanz
  • 2. University of Konstanz, Monash University

Description

This data sets contains Molecular Dynamics (MD) Simulation files and analysis. Microcystin (MC) congeners were simulated in solvent (water) and in complex with protein phosphatase 1 (PPP1). MD Simulation was repeated for three times. This data is replicate 3 and related data sets are available.

Please cite the original publication when using all or part of the data:

S. Jaeger-Honz, J. Nitschke, S. Altaner, K. Klein, D. R. Dietrich, F. Schreiber: Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation. Chemico-Biological Interactions, 2021

Notes

Terms of use: These data are provided "as is", without any warranties of any kind. The data are provided under the Creative Commons Attribution 4.0 International license.

Files

README.txt

Files (33.0 GB)

Name Size
md5:175a34d067bab07c0db271599bf83c12
318 Bytes Preview Download
md5:367590128875a7d793c6eb04f50cfc27
33.0 GB Download

Additional details

Related works

Is supplemented by
Dataset: 10.5281/zenodo.5017745 (DOI)
Dataset: 10.5281/zenodo.5017839 (DOI)