2026-10-15T03:26:05Z https://www.scidb.cn/oai

10.57760/sciencedb.00zns 2026-08-31T09:58:16Z

2026-08-31 Cryo-EM structures of apo human Factor XIa reveal catalytic-domain flexibility and exposure of the Factor IX-binding site doi:10.57760/sciencedb.00zns en #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 Molecular Dynamics Simulations; Allosteric Communication; FXI Marcel Bermúdez Marvin Taterra PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank