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State-of-the-art MD simulations reveal effects of molecular regulators on enzymatic activity

BioExcel partners at the Institute for Research in Biomedicine IRB in Barcelona unravel the mechanisms for enzyme regulation by using advanced techniques for enhanced sampling and free energy calculations. When one is managing a large-scale operation in which any misstep can lead to a catastrophe, it is only natural that […]


BioExcel First Software Releases

The first project releases of the supported codes are out! You can find all the packages here: https://bioexcel.eu/software/code-repositories. All BioExcel-supported new modules are offered under a suitable free open-source license: Lesser GNU General Public License, versions 2.1 (GROMACS and CPMD QM/MM), version 3 (pmx) and either the Apache 2.0 or […]


BioExcel announces ELIXIR Partnership

BioExcel is pleased to announce today that it has entered partnership with ELIXIR. Background information BioExcel CoE provides the necessary solutions for long-term support of the biomolecular research communities in academia and industry: fast and scalable software, user-friendly automation workflows and a support base of expert core developers. The main […]


GROMACS Release: 2016.3

Hi GROMACS users, The official release of GROMACS 2016.3 is available! This release fixes several issues found since 2016.2, including mdrun hanging at the end of a run with separate PME ranks, and incorporates all the fixes found in the 5.1.4 release, and a few since. We encourage all users […]