For protein structures relevant for fever-causing infectious diseases, we performed simulations on  immune complexes using single or multiple random seeds for  100-500 ns trajectories, for each degree point between 37°C to 40°C, for a combined total of 5.3 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 and processed data (RMSD, RMSF, Rg, SASA, H-bonds). Binding free energies are available for some immune complexes.

List of structures (as of 09/2024)

4OII - West Nile Virus Nonstructural protein 1 in complex with Fab of neutralizing 22NS1 antibody 

1ZTX - West Nile Virus Envelope Protein DIII in complex with Fab of neutralizing E16 antibody 

6IVZ - Yellow Fever Virus E protein in complex with ScFv of human monoclonal antibody 5A

5EN2 - Crystal structure of the Junín virus (JUNV) surface glycoprotein receptor-binding subunit (GP1) bound to a neutralizing GD01 mAb

5Y11 - Severe fever with thrombocytopenia syndrome virus (SFTSV) Glycoprotein N in complex with neutralizing antibody mAb 4-5

1AFV - Human Immunodeficiency Virus-1 capsid protein P24 in complex with Fab of mAb 25.3

2DD8 - SARS-CoV Spike RBD in complex with neutralizing antibody m396

2GHW - SARS-CoV Spike RBD in complex with neutralizing antibody 80R 

2R29 - Envelope protein E from Dengue virus 2 in complex with mAb 1A1D-2 

7U8M - Chimeric hemagglutinin from Influenza A cH15/3 in complex with mAb FluA-20

6OC7 - HMP42 monoclonal antibody in complex with Protein G from Streptococcus group G 

3ABO - Bacillus anthracis BclA in complex with ScFv of mAb A4D11

4UCV - Staphylococcus aureus Alpha-hemolysin in complex with Fab fragment of MEDI4893 mAb

5JQ6 - Staphylococcus aureus Surface Protein Clumping Factor A in Complex with Tefibazumab

3W2D - Enterotoxin type B from Staphylococcus aureus bound to mAb 3E2 

5T5F - Neisseria meningitidis factor H binding protein in complex with monoclonal antibody JAR5

1QKZ - Crystal Structure of a Fab Fragment in Complex with a Meningococcal Serosubtype Antigen and a Protein G Domain

5K59 - Leukocidin-like protein 2 from Staphylococcus aureus bound to neutralizing antibody H1H2

5HDQ - ABC transporter substrate-binding protein from S. aureus in complex with neutralizing mAb 305-78-7

4NP4  - Clostridium dificile toxin B CROP domain in complex with Fab of bezlotoxumab 

6OC7 - Immunoglobulin G-binding Streptococcus protein G in complex with Fab of HMP42 antibody 

5O14 - Factor H-binding protein from Neisseria meningitides in complex with mAb 1A12

4RGN - Staphylococcal Enterotoxin B bound to neutralizing mAb 14G8 and 6D3 

1OB1 - mAb G17.12 in complex with Plasmodium falciparum MSP1-19 antigen

1Z3G - Pvs25 of Plasmodium vivax in complex with Fab of blocking antibody 2A8 

30PZ - Trans-sialidase from Trypanosoma cruzi in complex with the Fab fragment of a neutralizing monoclonal IgG 13G9

5TIH - Cysteine-rich protective antigen (CRPA) from Plasmodium falciparum in complex with mAb 8A7.