The OpenBioSim team is proud to have contributed to the article ”A Suite of Tutorials for the BioSimSpace Framework for Interoperable Biomolecular Simulation” in the Living Journal of Computational Molecular Science. The tutorials cover an introduction to using and developing code for the BioSimSpace molecular simulation library, and a series of advanced topics. The first version of this tutorials suite showcase how to use BioSimSpace to perform funnel metadynamics ligand binding simulations, steered MD simulations, and relative or absolute alchemical binding free energy calculations.
The tutorial suite was develop through contributions from academic and industry researchers working at the University of Edinburgh, University College London, University of Bristol, Exscientia and OpenBioSim. In line with the principles of LiveCoMS we expect to regularly update the tutorials suite to document major new functionality added to future releases of BioSimSpace. The full tutorial suite can be accessed via interactive Jupyter notebooks hosted on our free Jupyter Hub server try.openbiosim.org (GitHub account required).
We hope these resources will be useful to newcomers to BioSimSpace.
Written by Julien Michel