In inflamed and cancer tissues, a range of modifications in physical and chemical conditions occur that affect subsequent immune responses. Among these, changes in pH and hypoxia are important, as are the variations in the local  temperature, as a consequence of systemic fever or due to inflammation. As such, the characteristics of the physical milieu affect both the cells involved in the immune response and the tumor cells. 

We seek to determine the role of core body temperature (37°C) and fever-range temperatures (38°C - 40°C) on the adaptive immunity response, and in particular, on immune complexes formed by antibodies against antigens from different cancer models and/or autoimmune diseases.  As autoimmunity may lead to chronic inflammation and in turn to favoring the growth of various tumors, it is important to determine what the role of temperatures pertinent to inflammation is on the stability and the binding affinities of autoantibodies and of therapeutic antibodies. By focusing on some of the most common autoimmune diseases and cancers targets, we aim to help reveal the mutual connection between inflammation temperatures, tumor biology and autoimmunity. 

While full atomic molecular dynamics (MD) simulations for larger systems, as with antibodies, are key for elucidating the atomic details of their interactions, these are cost-prohibitive. Furthermore, such MD trajectories are usually run for short periods (10 ns to tens of nanoseconds), commonly at single temperature points. We release here datasets of trajectories of immune complexes, including a list of antigens or antibodies only, at 3-4 temperature values, over a 100 ns to 500 ns range, of single or multiple independent runs. 

Users can freely avail of the data. To quote this work in a publication, use the following reference:

Singh PK, Stan RC. ThermoPCD: a database of molecular dynamics trajectories of antibody-antigen complexes at physiologic and fever-range temperatures. Database (Oxford). 2024 Mar 19; 2024:baae015. doi: 10.1093/database/baae015.