Rapid identification of EphA2 ligand-binding domain binders through an optimized NMR fragment-screening workflow

MD data and analysis notebooks supporting: Sattar K. Moghaddam, Konstantin S. Mineev, Annika Wenzel, Santosh L. Gande, Gabriel Hella, Vicky Wawarta, Verena Linhard, Christian Richter, Sridhar Sreeramulu, Kerstin Witt, Marta Segarra, Roberto Covino, Amparo Acker-Palmer, Harald Schwalbe - "Rapid identification of EphA2 ligand-binding domain binders through an optimized NMR fragment-screening workflow" (2026) Python analysis scripts and simulation data of molecular dynamics simulations of Eph_A2 LBN 3HPN with identified compound Z48847633. MD simultation data is in GROMACS 2022.4 file format.