NCC for HPC at CHEMSHOW
On June 27, 2023 an event "CHEMSHOW" took place in the premises of the Faculty of Chemical and Food Technology (FCHPT) of the Slovak Technical University (STU). During the event, they also had the opportunity to learn more about the National Competence Centre for HPC and its activities. Experts presented services NCC for HPC. Through an interactive demonstration of simulations of potential drugs against the Covid-19 disease, we brought the participants closer to what calculations supercomputers can be used for. Participants could watch the simulations on a screen and through 3D glasses.
At the chemshow, we presented the results of calculations of the interaction of potential drugs with the active part of the spike-protein unit, which forms tetramers present on the surface of the SARS-CoV2 virus, which causes the disease COVID19. Calculations were carried out using molecular mechanics methods using the GROMACS software. Six potential drugs were tested in the study. In this presentation, we mainly showed the trajectory of one of them. High school students had the opportunity to view the results on a projection with 3D glasses, where they could interactively change their view and protein display settings.
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