PROJECT #18100 RESEARCH FOR CANCER
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

Here we are testing what has long been the dream on F@h --- adaptive sampling algorithms guided by experimental data.

The system used is caspase-7, one of a family of important mediators of apoptosis, and hence of interest for cancer drug design.

We have collected experimental hydrogen-deuterium exchange (HDX) data (which informs on the extent of fluctuations of each region of the protein) in both apo (just protein) and holo (protein with another peptide bound) states, and are exploring adaptive sampling algorithms to reproduce the HDX data in each state separately, as well as the differences ('shielding') between them.

All data is being made publicly available, and insight into the algorithmic methodology will be published. This is a project run by Roivant Sciences (formerly Silicon Therapeutics) as was officially announced in this press release: https://foldingathome.org/2021/04/20/maximizing-the-impact-of-foldinghome-by-engaging-industry-collaborators/.

PROJECT INFO

Manager(s): Rafal Wiewiora

Institution: Roivant Sciences (Silicon Therapeutics)

Project URL: roivant.com

PROJECT WORK UNIT SUMMARY

Atoms: 83,737

Core: OPENMM_22

Status: Public