This dataset contains affinity selection-mass spectrometry data of discovered ligands against single biomolecular targets. Several of these AS-MS discovered ligands were taken forward for experimental
4G3Y: Crystal structure of TNFalpha in complex with Infliximab Fab fragment (312K, 39°C, 200 ns) - random seed #5. Contains PDBs obtained every 50 ns and free binding energy calculations.
