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Published January 29, 2026 | Version v1
Dataset Restricted

Dataset for the article "Predicting unknown binding sites for transition metal based compounds in proteins"

Authors/Creators

  • 1. EDMO icon Swiss Federal Institute of Technology in Lausanne

Description

This dataset contains additional material related to the article "Predicting unknown binding sites for transition metal based compounds in proteins". 
It includes a Jupyter Notebook for performing Metal1D and Metal3D predictions for all the systems studied, as well as the results of the predictions and visualizations.

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Additional details

Funding

Swiss National Science Foundation
Advancing First-Principles Based Molecular Dynamics To the Next Level 219440
Swiss National Science Foundation
Next-Generation Multiscale Molecular Dynamics: Promoting Computational Chemistry with Artificial Intelligence 185092