Molecular Tools: computation of unbinding rates

Version 33.2 by giuliadarrigo on 2022/11/08 10:37

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 helps to setup, 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-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

Computation of Protein-Ligand Unbinding rates: under development

Contents