Publication: A FAIR-Compliant Management Solution for Molecular Simulation Trajectories
A FAIR-Compliant Management Solution for Molecular Simulation Trajectories
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Vitalis, A., Winkler, S., Zhang, Y., Widmer, J., & Caflisch, A. (2025). A FAIR-Compliant Management Solution for Molecular Simulation Trajectories. Journal of Chemical Information and Modeling, 65, 2443–2455. https://doi.org/10.1021/acs.jcim.4c01301
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Simulation studies of molecules primarily produce data that represent the configuration of the system as a function of the progress variable, usually time. Because of the high-dimensional nature of these data, which grow very quickly, compromises are often necessary and achieved by storing only a subset of the system's components, for example, stripping solvent, and by restricting the time resolution to a scale significantly coarser than the basic time step of the simulation. The resultant trajectories thus describe the essentially st
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Vitalis, A., Winkler, S., Zhang, Y., Widmer, J., & Caflisch, A. (2025). A FAIR-Compliant Management Solution for Molecular Simulation Trajectories. Journal of Chemical Information and Modeling, 65, 2443–2455. https://doi.org/10.1021/acs.jcim.4c01301
