Equilibration and RAMD simulations for ligand 12 bound to PYK
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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).<br>
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Zenodo创建时间：
2021-02-04
