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Computational chemistry at BCC2020

Several sessions were related to computational chemistry during this year's BCC. On July 18th we ran a successful introductory tutorial on 'Intuitive, reproducible high-throughput molecular dynamics in Galaxy'. The online training was led jointly by representatives from the European Galaxy Team (Simon Bray) and the University of Cape Town (Chris Barnett, Tharindu Senapathi).

We also heard more during the conference from Chris about the work being carried out at the University of Cape Town on antibody-antigen binding patterns.

Finally, Simon presented the latest developments of the ChemicalToolbox and its most recent application - the virtual screening study on the SARS-CoV-2 main protease. If you missed watching it live, there's a link to the Vimeo recording here. We enjoyed the chance to share our work and are looking forward to continue developments in collaboration with the community!