Below is a list of related publications by the partners of the BioExcel consortium. We strive to publish as Open Access, or to provide green open access preprints where gold open access is not possible. Please let us know if you are unable to access any of our publications.
These pages lists publication in reverse chronological order, see also the full list of pulications for citation information.
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis
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In drug discovery, computational methods are a key part of making informed design decisions and prioritising compounds. In particular, optimizing compound affinity is
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Various approaches have been proposed to include the effect of pH in Molecular Dynamics (MD) simulations. Among these, the lambda-dynamics approach proposed by
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