For protein structures relevant for cancers, we performed simulations on 23 immune complexes and 1 full-length antibody (pembrolizumab), obtaining single or multiple 100/200/500 ns trajectories, for each degree point between 37°C to 40°C, for a combined total of 13.7 μs. All files include PDBs obtained every 50 ns, starting with the initial structure at 0 ns. The datasets contain the full set of output files from Gromacs. Binding free energies are available for some immune complexes.

List of structures (as of April 2024)

6AL5 - CD19 (N138Q) in complex with Fab of mAb B43 (Data at 313K not available)

3PP4 - CD20 in complex with obinutuzumab

5VL3 - CD22 d1-d3 in complex with Fab of Epratuzumab

5TL5 - CD27 in complex with M2177 mAb

1YJD - CD28 in complex with 5.11A1 mAb (Data at 313K not available)

4CMH - CD38 in complex with SAR650984 mAb

1I9R - CD40L in complex with 5C8 mAb

7D4B - CD137 (4-1BB) in complex with a vHH (llama single-domain antibody)

4OD2 - DR5 in complex with Fab of apomab

4ZQK - PD-1 in complex with ligand PD-L1

6UMT - PD-1 in complex with ligand PD-L2 (Includes binding free energy calculations)

7E9B - PD-1 in complex with HLX10 mAb

6J14 - PD-1 in complex with GY-14 mAb

7WSL - PD-1 in complex with dostarlimab

5GRJ - PD-L1 in complex with avelumab

5GGT - PD-L1 in complex with Fab of BMS-936559 mAb

5X8L - PD-L1 in complex with atezolizumab

5XJ4 - PD-L1 in complex with durvalumab-scFv

7DV4 - CTLA-4 in complex with VH domain of 4003-1 mAb

5GGV - CTLA-4 in complex with tremelimumab Fab

6RP8 - CTLA-4 in complex with ipilimumab Fab

1S78 - ErbB2 (HER2) in complex with pertuzumab

1YY9 - ERB2 (HER2) in complex with Fab of cetuximab/Erbitux

5DK3 - Pembrolizumab (Keytruda), IgG4 S228P, anti-PD-1 antibody