Proud to share:
"Ensemble docking for intrinsically disordered proteins"
from Dartmouth undergrad Anjali Dhar 24' and grad student Tommy Sisk. We present ensemble docking strategies for IDPs that, remarkably, seem to work!
https://www.biorxiv.org/content/10.1101/2025.01.23.634614v1.abstract
Code: https://github.com/paulrobustelli/Dhar_IDP_ensemble_docking_25
"Ensemble docking for intrinsically disordered proteins"
from Dartmouth undergrad Anjali Dhar 24' and grad student Tommy Sisk. We present ensemble docking strategies for IDPs that, remarkably, seem to work!
https://www.biorxiv.org/content/10.1101/2025.01.23.634614v1.abstract
Code: https://github.com/paulrobustelli/Dhar_IDP_ensemble_docking_25
Comments
https://t.co/wiEfbpPShB
Well, maybe GPUs with REST? More feasible, but these dynamic binding events require lots of sampling, so screening a lot ligands isn't so feasible.
What about ensemble docking?
I told Anjali and Tommy that we should do a detailed comparison of binding modes obtained from docking and MD, and we'd probably find out they barely match, which will be good to show the community, but they had other plans.