Cryo-EM structures of apo human Factor XIa reveal catalytic-domain flexibility and exposure of the Factor IX-binding site

#This repository contains the molecular dynamics (MD) simulation data and code used in the manuscript:"Cryo-EM structures of apo human Factor XIa reveal catalytic-domain flexibility and exposure of the Factor IX-binding site"## ContentsThe dataset includes raw topology files (.pdb) and trajectory files (.dcd) for each system analyzed in the study.Additionally included are all python scripts required to reproduce the enhanced sampling aswell as the scripts used for subsequent analysis.Each simulation subdirectory is organized by:- State of FXI- Unbiased/Enhanced Sampling## Directory StructureSupporting_Material/├── Active/├── Inactive/├── Enhanced Sampling/├── Code/└── README## UsageThese data files can be used to:- Reproduce the analyses in the manuscript- Further extend MD simulations based on the given .rst files- Perform additional studies based on this data