How can Competency-based training help you?
BioExcel, in partnership with EMBL-EBI, have created a competency framework [...]
Pathogen-sugar interactions revealed by universal saturation transfer analysis
Many pathogens exploit host cell-surface glycans. However, precise analyses of [...]
PyCOMPSs as an instrument for Translational Computer Science
This paper describes our experience with the PyCOMPSs project, a programming model for distributed computing. While it is a research instrument for our team, it has also been applied in multiple real use cases under the umbrella of European Funded projects or as part of internal projects between various departments at the Barcelona Supercomputing Center (BSC). The paper illustrates how the authors have engaged in TCS as an underlying research methodology, collecting experiences from three European projects.
Cyclization and Docking Protocol for Cyclic Peptide–Protein Modeling Using HADDOCK2.4
This study presents a step-by-step protocol for generating cyclic peptide conformations and docking them to their protein target using HADDOCK2.4. A dataset of 30 cyclic peptide-protein complexes was used to optimize both cyclisation and docking protocols. It supports peptides cyclized via an N- and C-terminus peptide bond and/or a disulfide bond.
Pre-Exascale HPC-approaches for Molecular Dynamics simulations. Covid-19 research: a use case
Exascale computing has been a dream for ages and is close to become a reality that will impact the way in which molecular simulations are being performed and the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis in recent work from groups in the BioExcel Center of Excellence for High Performance Computing.
Webinar: Introducing HADDOCK3, Enabling modular integrative modelling pipelines (2022-06-07)
João M.C. Teixeira introduces the new version 3 of HADDOCK.
