| Time: | October 9, 2025, 11:00 a.m. – 11:45 a.m. |
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| Lecturer: | Dr. Markus Miettinen, University of Bergen, Norway |
| Venue: | ICP Seminarraum 1.079 Allmandring 3 70569 Vaihingen |
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FAIRMD: quality-evaluated all-atom MD trajectories for your model-training pleasure
Building on the NMRlipids Databank [1], the FAIRMD project aims to provide open access to all-atom molecular dynamics trajectories of various biomacromolecular systems (lipid mono- and bilayers as well as intrinsically disordered proteins). The trajectories are quality-evaluated against atomistically sensitive experimental data from Nuclear Magnetic Resonance (NMR), Small Angle X-ray Scattering (SAXS), and X-Ray Reflectometry (XRR). Through FAIRMD's programmable interface, these data are freely available for training and testing of data-driven models.
[1] A. Kiirikki, H. Antila, L. Bort, P. Buslaev, F. Favela-Rosales, T. Ferreira, P. Fuchs, R. Garcia-Fandino, I. Gushchin, B. Kav, N. Kučerka, P. Kula, M. Kurki, A. Kuzmin, A. Lalitha, F. Lolicato, J. Madsen, M. Miettinen, C. Mingham, L. Monticelli, R. Nencini, A. Nesterenko, T. Piggot, Á. Piñeiro, N. Reuter, S. Samantray, F. Suárez-Lestón, R. Talandashti, O. Ollila, Nat. Commun., 15, 1136 (2024)