Attention: The EBRAINS IDM/IAM will be down tomorrow, Wednesday 17nd December, from 17:00 CET for up to 30 minutes for maintenance. Please be aware that this will affect all services that require login or authentication.


Molecular Tools: computation of dissociation rates

Version 41.1 by giuliadarrigo on 2023/06/25 20:02

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/shared/Molecular%20Tools%3A%20computation%20of%20dissociation%20rates%20/Training_220623/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