Attention: The Keycloak upgrade has been completed. As this was a major upgrade, there may be some unexpected issues occurring. Please report any issues you find to support by using the contact form found at https://www.ebrains.eu/contact/. Thank you for your patience and understanding. 


Molecular Tools: computation of dissociation rates

Version 40.1 by giuliadarrigo on 2023/06/22 13:34

Molecular Tools: computation of  dissociation 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 Dissociation 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 Dissociation 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