Equilibration and RAMD simulations for ligand 12 bound to PYK

The zip file contains input files and trajectories for equilibration of the complex formed between PYK and ligand 12 (directories AMBER and NAMD1-6) and dissociation of ligand 12 from PYK using tauRAMD (directories RAMD1-6). Further details about the method can be found in the publication "Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2" (doi: https://doi.org/10.1016/j.chembiol.2021.01.003).

Related Organizations

Heidelberg Institute for Theoretical Studies
Germany

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