New 2018 European HPC Handbook released
The new 2018 European HPC Handbook has been published by ETP4HPC and EXDCI2. With Europe establishing itself as a world-class HPC ecosystem, there
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Publications
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.
An enhanced-sampling MD-based protocol for molecular docking
This paper was published in BioRxiv in October 2018. Abstract Understanding molecular recognition of proteins by small molecules is key for drug design.
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Large-scale prediction of binding affinity in protein-small ligand complexes: the PRODIGY-LIG web server.
Abstract Recently we published PROtein binDIng enerGY (PRODIGY), a web-server for the prediction of binding affinity in protein–protein complexes. By using a combination
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