Success stories

The pmx Webserver: a Powerful Tool for Free Energy Calculations

BioExcel supports the development of pmx, a tool for researchers utilising free energy calculations. Free energy calculations are extremely common in life sciences research. In molecular dynamics simulations, such as investigating how mutations affect protein function, these calculations provide insight into stability and affinity changes. One important branch of free […] vivirde opciones binarias

Environment meets genetics: New lessons for Parkinson’s disease

FZ Jülich, a BioExcel partner, is using CPMD, a leading QM/MM software package, to understand more about how Parkinson’s disease develops. Parkinson’s disease (PD) is a devastating disorder, affecting a growing number of people worldwide, due to the overall aging of the human population. The disease is known for its […]

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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 […]

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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 […]

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