A molecular modelling workflow to study proteins in realistic environments

F.A.I.R simulations: automation and quality control of production and analysis of MD trajectories.

A workflow for molecular simulations based on bash scripting is established. A workflow environment enables the management of a large number of simulation jobs, makes processes reproducible, and allows for a quality control. Data and metadata produced by a workflow system are F.A.I.R. (Findable, Accessible, Interoperable, and Re-usable).

Ready-made modules for setting up molecular systems, performing molecular dynamics simulations, and analyzing trajectories will be publicly available.

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