Raw MD data for "Metastable Protein−Protein Interactions as a Design Principle for PROTACs: Insights from the RIPK1−VHL System"

MD Simulation data for the Publication “Metastable Protein−Protein Interactions as a Design Principle for PROTACs: Insights from the RIPK1−VHL System” (JACS Au)

Raw_Trajs.tar.gz: raw simulation data (~420 μs) for the sampling of the linker-free RIPK1-VHL encounter complexes. Given the size limit, only solute trajectories are included, and the saving interval is 1 ns. For generating these data, we offer special thanks to Folding@Home platform (https://foldingathome.org/).

Docking_Trajs.tar.gz: raw simulation data for the sampling of the ternary complexes after docking by DiffDock. Inside, there are four folders, including ./Site2_Linker_State3, ./Site2_Linker_State5, ./Site3_Linker_State3, and ./Site3_Linker_State4. For each compatible PROTAC-PPI pair, all the 5 simulation trajectories are provided.