An Integrative Computational Biophysical Workflow for Molecular Glue Discovery

This dataset contains the raw simulation data supporting the journal article “An Integrative Computational Biophysical Workflow for Molecular Glue Discovery.” It includes molecular dynamics input files, analysis scripts, and force-field parameters used throughout the study. The archive “evaluation_pdb.zip” contains simulations initiated from experimentally determined crystal structures, whereas “evaluation_protenix.zip” includes the corresponding systems with initial complex structures generated by Protenix. The archives “vs_protenix.zip” and “vs_autodockvina.zip” correspond to Section 3.3 of the manuscript and contain the digital files of ternary complexes in the virtual screening dataset generated using Protenix and AutoDock Vina, respectively. Computed energy results are provided in the file “data.xlsx.”