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 one evolves into a control […]
Read MoreBioExcel First Software Releases
The first project releases of the supported codes are out! You can find all the packages here: http://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 MIT license (HADDOCK scripts). These […]
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COMPSs manages complex pipelines for large genetic studies
COMPSs programming model is one of the workflow managers that are being developed and provided to the communities by BioExcel CoE. It powers GUIDANCE, a pipeline for large scale genetic studies, by parallelizing it at task level and enabling it to run in distributed computing platforms. The computational needs around large genetic studies keep growing, […]
Read MoreHear from our 2017 Spring School travel grant beneficiaries
For each of our BioExcel training events we make a limited number of travel bursaries available. We ask the beneficiaries of the BioExcel travel grant to write a blog post for us, either about their experiences at the course, their research interests (in layman’s terms) or a relevant scientific topic. The following blog posts were […]
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