One month after the BioExcel/PDBe Hackathon, Diego, Panos and Brian share their insights about the event. Nowadays, structural biologist is synonym of user of the Protein Data Bank (PDB). However, using the PDB has conceptually changed in the last years. Rather than just downloading single PDB-formatted files at a time, the current […]
We are seeking a researcher with a doctoral degree in computer science, computational science, biophysics or a related field who has extensive experience using GROMACS and working with large-scale high performance computing (HPC) systems for a two year full-time position (with the possibility of extension for a further two years) […]
The 2018 GROMACS workshop was held in Gottingen aimed at people willing to develop new tools for GROMACS, as well as at experienced users wanting to gain more in depth knowledge about the inner workings of the program. Christian Blau, member of the GROMACS development team writes about his experience at […]
BioExcel continues its direct support to industry through site visits. In late May we were pleased to visit UCB’s research site in Braine D’Alleud, Belgium for an exciting day of in depth discussions. The morning started with our host, Dr Zara Sands of the Computer Aided drug Design group, giving […]
In 2013 the Nobel Prize in Chemistry was awarded jointly to three scientists who laid the foundations of computational biomolecular research – Martin Karplus, Michael Levitt and Arieh Warshel. The prize was awarded “for the development of multiscale models for complex chemical systems.” In this interview, we speak with one […]
In a recent article we reported the performance of HADDOCK in the 2018 iteration of the Grand Challenge organised by the D3R consortium. Building on the findings of our participation in last year’s challenge, we significantly improved our pose prediction protocol which resulted in a mean RMSD for the top […]