Molecular Tools: computation of dissociation rates
Last modified by giuliadarrigo on 2023/06/26 14:11
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.
Who has access?
All EBRAINS users
Jupyter notebooks:
Computation of Protein-Ligand Dissociation rates:
1st_tutorial_tauRAMD_residencetime.ipynb to estimate residence time from pre-computed RAMD trajectories.
2nd_tutorial_tauRAMD_egress-routes.ipynb to investigate dissociation pathways from pre-computed RAMD trajectories.
Computation of Protein-Protein Dissociation rates:
under development
