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Molecular Tools: computation of  unbinding rates

Version 35.1 by giuliadarrigo on 2023/06/14 09:06

Molecular Tools: computation of  unbinding rates

This collab contains a set of tools and tutorials for analysing and computing unbinding rates of protein-small molecule and protein-protein complexes.

Authors:  D. Kokh, G. D'Arrigo, R. Wade

What can I find here?

Jupyter Lab workflows that help to set up, carry out and analyze dissociation of protein-drug and protein-protein complexes.

tauRAMD_workflow

Who has access?

All EBRAINS users

Jupyter notebooks:

Computation of Protein-Ligand Unbinding rates:  

https://lab.ch.ebrains.eu/hub/user-redirect/lab/tree/drive/Shared%20with%20groups/Molecular%20Tools%3A%20computation%20of%20%20unbinding%20rates%20/Training_1011/Jupyter_Notebooks​

Computation of Protein-Protein Unbinding rates:  Jupyter Notebooks/PP-kinetics.ipynb

https://lab.ebrains.eu/user/dariak/lab/tree/drive/Shared%20with%20all/Molecular%20Tools:%20computation%20of%20%20unbinding%20rates%20

 

Contents