This storage is designated as intermittent storage for raw data produced in computational chemistry projects at the Department of Medicinal Chemistry. In terms of data volume, a significant fraction of the data will origin from molecular dynamics simulations that are carried out both locally at the department and within the project Computational Medicinal Chemistry (ongoing project NAISS 2024/5-702; continuation proposal NAISS 2025/5-704). An additional significant source of data volume will be the intermittent storage of large compound databases used for virtual screening and training of machine learning models.
Other data sources are quantum chemical simulations, and molecular docking.