Binding site plasticity regulation of the FimH catch-bond mechanism: Molecular Dynamics dataset

Dataset of Molecular Dynamics simulations and analysis scripts used in the article "Binding site plasticity regulation of the FimH catch-bond mechanism" [paper][bioRxiv].

Contains:

• Replica Exchange with Solute Scaling (REST2) simulations of the FimH protein lectin domain in its two main allosteric states (Associated and Separated), in presence and absence of its synthetic ligand heptyl α-ᴅ-mannose (input files and trajectories of the unscaled replicas)
• Replica Exchange Umbrella Sampling (REUS) simulations of the liganted systems along a collective variable (CV) describing binding site opening (input files and trajectories)
• REUS simulations in presence of a pulling force on the protein-ligand complex.

See the article for more details.